CID 18977766

125304-17-8

Structural Information

Molecular Formula
C11H13NO5S
SMILES
CC1=CC(=C(C=C1)NC(=O)CC(=O)C)S(=O)(=O)O
InChI
InChI=1S/C11H13NO5S/c1-7-3-4-9(10(5-7)18(15,16)17)12-11(14)6-8(2)13/h3-5H,6H2,1-2H3,(H,12,14)(H,15,16,17)
InChIKey
PVTBXRYCIKNPBD-UHFFFAOYSA-N
Compound name
5-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

271.05145 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.05873 156.3
[M+Na]+ 294.04067 163.4
[M-H]- 270.04417 158.9
[M+NH4]+ 289.08527 171.9
[M+K]+ 310.01461 160.8
[M+H-H2O]+ 254.04871 150.3
[M+HCOO]- 316.04965 172.4
[M+CH3COO]- 330.06530 194.5
[M+Na-2H]- 292.02612 158.0
[M]+ 271.05090 159.6
[M]- 271.05200 159.6
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