CID 5275028

N-(2-nitrophenyl)-2-[1-(5-quinolyl)tetrazol-5-yl]sulfanyl-acetamide

Structural Information

Molecular Formula
C18H13N7O3S
SMILES
C1=CC=C(C(=C1)NC(=O)CSC2=NN=NN2C3=CC=CC4=C3C=CC=N4)[N+](=O)[O-]
InChI
InChI=1S/C18H13N7O3S/c26-17(20-14-6-1-2-8-16(14)25(27)28)11-29-18-21-22-23-24(18)15-9-3-7-13-12(15)5-4-10-19-13/h1-10H,11H2,(H,20,26)
InChIKey
IFXUFKZBEBKARD-UHFFFAOYSA-N
Compound name
N-(2-nitrophenyl)-2-(1-quinolin-5-yltetrazol-5-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.08005 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.08733 186.5
[M+Na]+ 430.06927 194.1
[M-H]- 406.07277 192.1
[M+NH4]+ 425.11387 191.8
[M+K]+ 446.04321 183.0
[M+H-H2O]+ 390.07731 179.6
[M+HCOO]- 452.07825 202.4
[M+CH3COO]- 466.09390 215.9
[M+Na-2H]- 428.05472 194.8
[M]+ 407.07950 187.9
[M]- 407.08060 187.9
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.