PubChemLite - 132418-61-2 (C23H19ClN6O3S3)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NS(=O)(=O)C5=CC=CS5)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C23H19ClN6O3S3/c1-13-26-27-18-11-25-21(14-5-2-3-6-16(14)24)20-15-8-9-29(12-17(15)35-22(20)30(13)18)23(31)28-36(32,33)19-7-4-10-34-19/h2-7,10H,8-9,11-12H2,1H3,(H,28,31)

InChIKey

IREWYURHMYGOFJ-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N-thiophen-2-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide

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]+	559.04418	231.5
[M+Na]+	581.02612	243.6
[M-H]-	557.02962	240.6
[M+NH4]+	576.07072	240.2
[M+K]+	597.00006	241.2
[M+H-H2O]+	541.03416	226.9
[M+HCOO]-	603.03510	230.5
[M+CH3COO]-	617.05075	238.1
[M+Na-2H]-	579.01157	229.5
[M]+	558.03635	236.9
[M]-	558.03745	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.04418

231.5

[M+Na]+

581.02612

243.6

[M-H]-

557.02962

240.6

[M+NH4]+

576.07072

240.2

[M+K]+

597.00006

241.2

[M+H-H2O]+

541.03416

226.9

[M+HCOO]-

603.03510

230.5

[M+CH3COO]-

617.05075

238.1

[M+Na-2H]-

579.01157

229.5

[M]+

558.03635

236.9

[M]-

558.03745

236.9

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

132418-61-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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