CID 11836715

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

Structural Information

Molecular Formula
C18H17N5O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3[N+](=O)[O-])C
InChI
InChI=1S/C18H17N5O3S/c1-12-7-9-14(10-8-12)22-13(2)20-21-18(22)27-11-17(24)19-15-5-3-4-6-16(15)23(25)26/h3-10H,11H2,1-2H3,(H,19,24)
InChIKey
YONHCHXIBGBLRM-UHFFFAOYSA-N
Compound name
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.10522 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.11250 187.2
[M+Na]+ 406.09444 193.7
[M-H]- 382.09794 194.1
[M+NH4]+ 401.13904 195.8
[M+K]+ 422.06838 183.7
[M+H-H2O]+ 366.10248 181.4
[M+HCOO]- 428.10342 204.7
[M+CH3COO]- 442.11907 213.6
[M+Na-2H]- 404.07989 189.8
[M]+ 383.10467 188.2
[M]- 383.10577 188.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.