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

77
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.