CID 3055085

Benzoic acid, 3-(aminosulfonyl)-4-(methylamino)-5-nitro-

Structural Information

Molecular Formula
C8H9N3O6S
SMILES
CNC1=C(C=C(C=C1S(=O)(=O)N)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H9N3O6S/c1-10-7-5(11(14)15)2-4(8(12)13)3-6(7)18(9,16)17/h2-3,10H,1H3,(H,12,13)(H2,9,16,17)
InChIKey
ZYWBUZQHZBIIAS-UHFFFAOYSA-N
Compound name
4-(methylamino)-3-nitro-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.0212 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.02848 150.1
[M+Na]+ 298.01042 156.3
[M-H]- 274.01392 152.3
[M+NH4]+ 293.05502 163.7
[M+K]+ 313.98436 149.4
[M+H-H2O]+ 258.01846 148.0
[M+HCOO]- 320.01940 168.8
[M+CH3COO]- 334.03505 190.2
[M+Na-2H]- 295.99587 155.6
[M]+ 275.02065 148.6
[M]- 275.02175 148.6
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.