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

6
Patents

202.00482 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01210 134.3
[M+Na]+ 224.99404 141.5
[M-H]- 200.99754 136.7
[M+NH4]+ 220.03864 151.6
[M+K]+ 240.96798 134.6
[M+H-H2O]+ 185.00208 132.9
[M+HCOO]- 247.00302 153.8
[M+CH3COO]- 261.01867 174.9
[M+Na-2H]- 222.97949 138.7
[M]+ 202.00427 132.0
[M]- 202.00537 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