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 202.9
[M+Na]+ 459.06530 210.9
[M-H]- 435.06880 212.3
[M+NH4]+ 454.10990 210.1
[M+K]+ 475.03924 198.3
[M+H-H2O]+ 419.07334 196.0
[M+HCOO]- 481.07428 214.9
[M+CH3COO]- 495.08993 220.1
[M+Na-2H]- 457.05075 203.8
[M]+ 436.07553 205.7
[M]- 436.07663 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.