CID 4216814

329779-35-3

Structural Information

Molecular Formula
C13H10ClN3O3S
SMILES
C1=CC=NC(=C1)SCC(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H10ClN3O3S/c14-10-5-4-9(7-11(10)17(19)20)16-12(18)8-21-13-3-1-2-6-15-13/h1-7H,8H2,(H,16,18)
InChIKey
VLVJYKFKSAAYMD-UHFFFAOYSA-N
Compound name
N-(4-chloro-3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

323.01315 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.02043 166.9
[M+Na]+ 346.00237 173.1
[M-H]- 322.00587 172.1
[M+NH4]+ 341.04697 179.4
[M+K]+ 361.97631 163.5
[M+H-H2O]+ 306.01041 163.7
[M+HCOO]- 368.01135 181.8
[M+CH3COO]- 382.02700 198.8
[M+Na-2H]- 343.98782 171.7
[M]+ 323.01260 168.5
[M]- 323.01370 168.5
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.