CID 84594

Benzenesulfinic acid, 2-amino-5-nitro-

Structural Information

Molecular Formula
C6H6N2O4S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)O)N
InChI
InChI=1S/C6H6N2O4S/c7-5-2-1-4(8(9)10)3-6(5)13(11)12/h1-3H,7H2,(H,11,12)
InChIKey
YSVVZGZNUFOJHV-UHFFFAOYSA-N
Compound name
2-amino-5-nitrobenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

202.00482 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.012096 134.3
[M+Na]+ 224.994038 141.5
[M-H]- 200.997544 136.7
[M+NH4]+ 220.038643 151.6
[M+K]+ 240.967978 134.6
[M+H-H2O]+ 185.002080 132.9
[M+HCOO]- 247.003021 153.8
[M+CH3COO]- 261.018671 174.9
[M+Na-2H]- 222.979486 138.7
[M]+ 202.00427142 132.0
[M]- 202.00536858 132.0
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