CID 226891

62292-40-4

Structural Information

Molecular Formula
C14H11ClN2O3S
SMILES
C1=CC(=CC=C1NC(=O)CCl)SC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H11ClN2O3S/c15-9-14(18)16-10-1-5-12(6-2-10)21-13-7-3-11(4-8-13)17(19)20/h1-8H,9H2,(H,16,18)
InChIKey
HWYNUMYCJOJYRE-UHFFFAOYSA-N
Compound name
2-chloro-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

322.01788 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.02516 168.6
[M+Na]+ 345.00710 174.5
[M-H]- 321.01060 175.0
[M+NH4]+ 340.05170 182.5
[M+K]+ 360.98104 164.8
[M+H-H2O]+ 305.01514 166.2
[M+HCOO]- 367.01608 184.4
[M+CH3COO]- 381.03173 199.1
[M+Na-2H]- 342.99255 172.5
[M]+ 322.01733 170.3
[M]- 322.01843 170.3
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

patents stripe