CID 3550810

539810-14-5

Structural Information

Molecular Formula
C26H26ClN5OS
SMILES
CC1=C(C(=CC=C1)C)NCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=C(C(=CC=C4)Cl)C
InChI
InChI=1S/C26H26ClN5OS/c1-17-9-7-10-18(2)25(17)28-15-23-30-31-26(32(23)20-11-5-4-6-12-20)34-16-24(33)29-22-14-8-13-21(27)19(22)3/h4-14,28H,15-16H2,1-3H3,(H,29,33)
InChIKey
XLBCPIOSANFVIP-UHFFFAOYSA-N
Compound name
N-(3-chloro-2-methylphenyl)-2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.15466 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.16194 220.4
[M+Na]+ 514.14388 236.2
[M+NH4]+ 509.18848 227.1
[M+K]+ 530.11782 226.2
[M-H]- 490.14738 228.5
[M+Na-2H]- 512.12933 230.4
[M]+ 491.15411 225.8
[M]- 491.15521 225.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.