CID 66786

2-amino-5-nitrobenzenesulfonic acid

Structural Information

Molecular Formula
C6H6N2O5S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)N
InChI
InChI=1S/C6H6N2O5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,7H2,(H,11,12,13)
InChIKey
LTASFWDWBYFZQQ-UHFFFAOYSA-N
Compound name
2-amino-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1684
Patents

217.99974 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.00702 137.3
[M+Na]+ 240.98896 145.1
[M-H]- 216.99246 139.9
[M+NH4]+ 236.03356 153.9
[M+K]+ 256.96290 138.1
[M+H-H2O]+ 200.99700 136.2
[M+HCOO]- 262.99794 156.7
[M+CH3COO]- 277.01359 175.6
[M+Na-2H]- 238.97441 144.3
[M]+ 217.99919 135.7
[M]- 218.00029 135.7
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