CID 1609192

477330-92-0

Structural Information

Molecular Formula
C22H17ClN4O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H17ClN4O2S/c1-15-2-10-19(11-3-15)26-21(17-6-8-18(23)9-7-17)24-25-22(26)30-14-16-4-12-20(13-5-16)27(28)29/h2-13H,14H2,1H3
InChIKey
FZOHUMPKWQGZTE-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.07608 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.083356 202.9
[M+Na]+ 459.065298 210.9
[M-H]- 435.068804 212.3
[M+NH4]+ 454.109903 210.1
[M+K]+ 475.039238 198.3
[M+H-H2O]+ 419.073340 196.0
[M+HCOO]- 481.074281 214.9
[M+CH3COO]- 495.089931 220.1
[M+Na-2H]- 457.050746 203.8
[M]+ 436.07553142 205.7
[M]- 436.07662858 205.7
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.