CID 80780

6375-61-7

Structural Information

Molecular Formula
C8H6ClNO4S
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])SCC(=O)O
InChI
InChI=1S/C8H6ClNO4S/c9-5-1-2-7(15-4-8(11)12)6(3-5)10(13)14/h1-3H,4H2,(H,11,12)
InChIKey
ANONGKPSZGTEJI-UHFFFAOYSA-N
Compound name
2-(4-chloro-2-nitrophenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.97061 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.97789 145.4
[M+Na]+ 269.95983 158.0
[M+NH4]+ 265.00443 153.1
[M+K]+ 285.93377 153.4
[M-H]- 245.96333 147.4
[M+Na-2H]- 267.94528 150.2
[M]+ 246.97006 148.2
[M]- 246.97116 148.2
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.