PubChemLite - 868255-48-5 (C25H22ClFN4OS)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)F)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C25H22ClFN4OS/c1-16(2)17-6-10-21(11-7-17)28-23(32)15-33-25-30-29-24(18-4-3-5-19(26)14-18)31(25)22-12-8-20(27)9-13-22/h3-14,16H,15H2,1-2H3,(H,28,32)

InChIKey

KSHSDNBOVVECIV-UHFFFAOYSA-N

Compound name

2-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)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]+	481.12596	212.4
[M+Na]+	503.10790	221.1
[M-H]-	479.11140	220.6
[M+NH4]+	498.15250	218.9
[M+K]+	519.08184	211.7
[M+H-H2O]+	463.11594	200.6
[M+HCOO]-	525.11688	221.4
[M+CH3COO]-	539.13253	220.1
[M+Na-2H]-	501.09335	208.5
[M]+	480.11813	216.9
[M]-	480.11923	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.12596

212.4

[M+Na]+

503.10790

221.1

[M-H]-

479.11140

220.6

[M+NH4]+

498.15250

218.9

[M+K]+

519.08184

211.7

[M+H-H2O]+

463.11594

200.6

[M+HCOO]-

525.11688

221.4

[M+CH3COO]-

539.13253

220.1

[M+Na-2H]-

501.09335

208.5

[M]+

480.11813

216.9

[M]-

480.11923

216.9

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

868255-48-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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