CID 3055116

Brn 2172003

Structural Information

Molecular Formula
C9H11N3O6S
SMILES
CNC1=C(C=C(C=C1S(=O)(=O)NC)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H11N3O6S/c1-10-8-6(12(15)16)3-5(9(13)14)4-7(8)19(17,18)11-2/h3-4,10-11H,1-2H3,(H,13,14)
InChIKey
NHUNHZLGMJKJNV-UHFFFAOYSA-N
Compound name
4-(methylamino)-3-(methylsulfamoyl)-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.03687 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.04415 156.2
[M+Na]+ 312.02609 164.2
[M+NH4]+ 307.07069 160.4
[M+K]+ 328.00003 163.5
[M-H]- 288.02959 156.4
[M+Na-2H]- 310.01154 158.8
[M]+ 289.03632 157.2
[M]- 289.03742 157.2
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.