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

1578
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 137.8
[M+Na]+ 240.98896 148.0
[M+NH4]+ 236.03356 143.9
[M+K]+ 256.96290 146.2
[M-H]- 216.99246 138.7
[M+Na-2H]- 238.97441 141.9
[M]+ 217.99919 139.5
[M]- 218.00029 139.5
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

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