PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-(2-chloro-4-isopropylsulfonyl-phenyl)acetamide (C22H25Cl2N5O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)S(=O)(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C(C)(C)C)Cl)Cl

InChI

InChI=1S/C22H25Cl2N5O3S2/c1-13(2)34(31,32)15-7-8-18(16(23)11-15)25-20(30)12-33-21-26-27-28-29(21)19-9-6-14(10-17(19)24)22(3,4)5/h6-11,13H,12H2,1-5H3,(H,25,30)

InChIKey

RWUHRAOZTPGQLC-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-propan-2-ylsulfonylphenyl)acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	542.08488	221.2
[M+Na]+	564.06682	229.7
[M-H]-	540.07032	226.7
[M+NH4]+	559.11142	225.5
[M+K]+	580.04076	222.1
[M+H-H2O]+	524.07486	213.6
[M+HCOO]-	586.07580	217.5
[M+CH3COO]-	600.09145	242.0
[M+Na-2H]-	562.05227	218.7
[M]+	541.07705	229.9
[M]-	541.07815	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.08488

221.2

[M+Na]+

564.06682

229.7

[M-H]-

540.07032

226.7

[M+NH4]+

559.11142

225.5

[M+K]+

580.04076

222.1

[M+H-H2O]+

524.07486

213.6

[M+HCOO]-

586.07580

217.5

[M+CH3COO]-

600.09145

242.0

[M+Na-2H]-

562.05227

218.7

[M]+

541.07705

229.9

[M]-

541.07815

229.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-(2-chloro-4-isopropylsulfonyl-phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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