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]+ 437.08336 198.9
[M+Na]+ 459.06530 217.7
[M+NH4]+ 454.10990 207.0
[M+K]+ 475.03924 209.9
[M-H]- 435.06880 207.8
[M+Na-2H]- 457.05075 210.4
[M]+ 436.07553 205.1
[M]- 436.07663 205.1
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.