CID 130005032

Sodium 4-[(methoxycarbonyl)amino]benzene-1-sulfinate

Structural Information

Molecular Formula
C8H9NO4S
SMILES
COC(=O)NC1=CC=C(C=C1)S(=O)O
InChI
InChI=1S/C8H9NO4S/c1-13-8(10)9-6-2-4-7(5-3-6)14(11)12/h2-5H,1H3,(H,9,10)(H,11,12)
InChIKey
MHQIWGMPDVJLQF-UHFFFAOYSA-N
Compound name
4-(methoxycarbonylamino)benzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.02522 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.032496 142.4
[M+Na]+ 238.014438 149.5
[M-H]- 214.017944 145.1
[M+NH4]+ 233.059043 160.4
[M+K]+ 253.988378 147.6
[M+H-H2O]+ 198.022480 136.3
[M+HCOO]- 260.023421 160.6
[M+CH3COO]- 274.039071 182.6
[M+Na-2H]- 235.999886 145.0
[M]+ 215.02467142 144.7
[M]- 215.02576858 144.7
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.