CID 88187

19659-80-4

Structural Information

Molecular Formula
C8H12N2O3S
SMILES
CNCC1=CC(=C(C=C1)S(=O)(=O)O)N
InChI
InChI=1S/C8H12N2O3S/c1-10-5-6-2-3-8(7(9)4-6)14(11,12)13/h2-4,10H,5,9H2,1H3,(H,11,12,13)
InChIKey
RCSKWERUNIWHAD-UHFFFAOYSA-N
Compound name
2-amino-4-(methylaminomethyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

216.05687 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.064146 143.3
[M+Na]+ 239.046088 151.3
[M-H]- 215.049594 145.6
[M+NH4]+ 234.090693 161.0
[M+K]+ 255.020028 147.6
[M+H-H2O]+ 199.054130 137.4
[M+HCOO]- 261.055071 161.9
[M+CH3COO]- 275.070721 186.2
[M+Na-2H]- 237.031536 147.5
[M]+ 216.05632142 143.5
[M]- 216.05741858 143.5
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