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

10
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

literature stripe

Patent stripe

patents stripe