CID 80772

6375-00-4

Structural Information

Molecular Formula
C11H13NO6S
SMILES
CC(=O)CC(=O)NC1=C(C=CC(=C1)S(=O)(=O)O)OC
InChI
InChI=1S/C11H13NO6S/c1-7(13)5-11(14)12-9-6-8(19(15,16)17)3-4-10(9)18-2/h3-4,6H,5H2,1-2H3,(H,12,14)(H,15,16,17)
InChIKey
ODRQFTFZXVRPDA-UHFFFAOYSA-N
Compound name
4-methoxy-3-(3-oxobutanoylamino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

287.04636 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.05364 159.1
[M+Na]+ 310.03558 165.9
[M-H]- 286.03908 161.6
[M+NH4]+ 305.08018 173.9
[M+K]+ 326.00952 163.9
[M+H-H2O]+ 270.04362 152.8
[M+HCOO]- 332.04456 175.4
[M+CH3COO]- 346.06021 196.7
[M+Na-2H]- 308.02103 161.0
[M]+ 287.04581 163.8
[M]- 287.04691 163.8
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