CID 3842054

618441-41-1

Structural Information

Molecular Formula
C24H22N4OS
SMILES
CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)C3=CC=CC=C3)CNC4=CC=CC=C4
InChI
InChI=1S/C24H22N4OS/c1-18-9-8-14-21(15-18)28-23(16-25-20-12-6-3-7-13-20)26-27-24(28)30-17-22(29)19-10-4-2-5-11-19/h2-15,25H,16-17H2,1H3
InChIKey
WKCTVRAUDDUOJU-UHFFFAOYSA-N
Compound name
2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.15143 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.15871 198.8
[M+Na]+ 437.14065 206.0
[M-H]- 413.14415 207.8
[M+NH4]+ 432.18525 206.5
[M+K]+ 453.11459 197.7
[M+H-H2O]+ 397.14869 187.3
[M+HCOO]- 459.14963 214.8
[M+CH3COO]- 473.16528 207.3
[M+Na-2H]- 435.12610 198.7
[M]+ 414.15088 201.1
[M]- 414.15198 201.1
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.