CID 111523

2-chloro-5-nitrobenzenesulfinic acid

Structural Information

Molecular Formula
C6H4ClNO4S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)O)Cl
InChI
InChI=1S/C6H4ClNO4S/c7-5-2-1-4(8(9)10)3-6(5)13(11)12/h1-3H,(H,11,12)
InChIKey
BATQLIHIWSGZNZ-UHFFFAOYSA-N
Compound name
2-chloro-5-nitrobenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

57
Patents

220.95496 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.96224 136.6
[M+Na]+ 243.94418 145.1
[M-H]- 219.94768 139.7
[M+NH4]+ 238.98878 154.7
[M+K]+ 259.91812 137.4
[M+H-H2O]+ 203.95222 137.1
[M+HCOO]- 265.95316 151.4
[M+CH3COO]- 279.96881 174.7
[M+Na-2H]- 241.92963 141.0
[M]+ 220.95441 138.2
[M]- 220.95551 138.2
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

patents stripe