CID 1735356

332947-98-5

Structural Information

Molecular Formula
C26H25ClN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3C)C)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H25ClN4OS/c1-16-5-11-22(12-6-16)31-25(20-7-9-21(27)10-8-20)29-30-26(31)33-15-23(32)28-24-18(3)13-17(2)14-19(24)4/h5-14H,15H2,1-4H3,(H,28,32)
InChIKey
VKSQRAVIPHMFMY-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.14377 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.15105 218.2
[M+Na]+ 499.13299 235.7
[M+NH4]+ 494.17759 225.5
[M+K]+ 515.10693 225.3
[M-H]- 475.13649 226.2
[M+Na-2H]- 497.11844 228.1
[M]+ 476.14322 224.0
[M]- 476.14432 224.0
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.