CID 773544

73912-52-4

Structural Information

Molecular Formula
C12H11NO5
SMILES
CC(=C)C(=O)NC1=CC(=CC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C12H11NO5/c1-6(2)10(14)13-9-4-7(11(15)16)3-8(5-9)12(17)18/h3-5H,1H2,2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKey
NVOBVSWSDYFEMR-UHFFFAOYSA-N
Compound name
5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

249.06372 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.07100 152.0
[M+Na]+ 272.05294 158.0
[M-H]- 248.05644 153.2
[M+NH4]+ 267.09754 167.2
[M+K]+ 288.02688 156.3
[M+H-H2O]+ 232.06098 146.1
[M+HCOO]- 294.06192 171.5
[M+CH3COO]- 308.07757 193.0
[M+Na-2H]- 270.03839 151.8
[M]+ 249.06317 151.0
[M]- 249.06427 151.0
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.