CID 5275178

2-[[4-(2-chloro-4-methyl-phenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C18H16ClN5O3S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3[N+](=O)[O-])C)Cl
InChI
InChI=1S/C18H16ClN5O3S/c1-11-7-8-15(13(19)9-11)23-12(2)21-22-18(23)28-10-17(25)20-14-5-3-4-6-16(14)24(26)27/h3-9H,10H2,1-2H3,(H,20,25)
InChIKey
OGMBTHTWWMHOCR-UHFFFAOYSA-N
Compound name
2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.06622 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.07350 194.8
[M+Na]+ 440.05544 202.2
[M-H]- 416.05894 201.6
[M+NH4]+ 435.10004 202.9
[M+K]+ 456.02938 191.3
[M+H-H2O]+ 400.06348 189.6
[M+HCOO]- 462.06442 207.4
[M+CH3COO]- 476.08007 218.3
[M+Na-2H]- 438.04089 196.0
[M]+ 417.06567 198.2
[M]- 417.06677 198.2
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.