CID 90505

4-(methylamino)benzenesulphonic acid

Structural Information

Molecular Formula
C7H9NO3S
SMILES
CNC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C7H9NO3S/c1-8-6-2-4-7(5-3-6)12(9,10)11/h2-5,8H,1H3,(H,9,10,11)
InChIKey
QRAXZXPSAGQUNP-UHFFFAOYSA-N
Compound name
4-(methylamino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

456
Patents

187.03032 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.037596 135.2
[M+Na]+ 210.019538 143.8
[M-H]- 186.023044 138.2
[M+NH4]+ 205.064143 154.5
[M+K]+ 225.993478 140.9
[M+H-H2O]+ 170.027580 129.9
[M+HCOO]- 232.028521 154.0
[M+CH3COO]- 246.044171 177.3
[M+Na-2H]- 208.004986 141.1
[M]+ 187.02977142 136.6
[M]- 187.03086858 136.6
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

patents stripe