CID 3731958

N-(2-methylphenyl)-2-({4-phenyl-5-[(phenylsulfanyl)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)acetamide

Structural Information

Molecular Formula
C24H22N4OS2
SMILES
CC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CSC4=CC=CC=C4
InChI
InChI=1S/C24H22N4OS2/c1-18-10-8-9-15-21(18)25-23(29)17-31-24-27-26-22(16-30-20-13-6-3-7-14-20)28(24)19-11-4-2-5-12-19/h2-15H,16-17H2,1H3,(H,25,29)
InChIKey
JZIYPONFUUGILY-UHFFFAOYSA-N
Compound name
N-(2-methylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.1235 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.13078 202.1
[M+Na]+ 469.11272 210.3
[M-H]- 445.11622 210.9
[M+NH4]+ 464.15732 209.5
[M+K]+ 485.08666 200.9
[M+H-H2O]+ 429.12076 192.1
[M+HCOO]- 491.12170 213.4
[M+CH3COO]- 505.13735 210.2
[M+Na-2H]- 467.09817 201.2
[M]+ 446.12295 205.5
[M]- 446.12405 205.5
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.