CID 130005032

En300-723579

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]+ 216.03250 142.4
[M+Na]+ 238.01444 149.5
[M-H]- 214.01794 145.1
[M+NH4]+ 233.05904 160.4
[M+K]+ 253.98838 147.6
[M+H-H2O]+ 198.02248 136.3
[M+HCOO]- 260.02342 160.6
[M+CH3COO]- 274.03907 182.6
[M+Na-2H]- 235.99989 145.0
[M]+ 215.02467 144.7
[M]- 215.02577 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.