CID 5275156

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

Structural Information

Molecular Formula
C21H17N5O3S
SMILES
CC1=NN=C(N1C2=CC=CC3=CC=CC=C32)SCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C21H17N5O3S/c1-14-23-24-21(25(14)18-12-6-8-15-7-2-3-9-16(15)18)30-13-20(27)22-17-10-4-5-11-19(17)26(28)29/h2-12H,13H2,1H3,(H,22,27)
InChIKey
BMJIQXFSVIFZHL-UHFFFAOYSA-N
Compound name
2-[(5-methyl-4-naphthalen-1-yl-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

419.10522 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.11250 195.1
[M+Na]+ 442.09444 202.1
[M-H]- 418.09794 202.8
[M+NH4]+ 437.13904 202.8
[M+K]+ 458.06838 191.1
[M+H-H2O]+ 402.10248 188.8
[M+HCOO]- 464.10342 212.5
[M+CH3COO]- 478.11907 220.1
[M+Na-2H]- 440.07989 200.4
[M]+ 419.10467 197.2
[M]- 419.10577 197.2
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.