CID 14584563

1,3-dihydro-alpha-methyl-1-methylene-3-oxo-2h-isoindole-2-acetic acid

Structural Information

Molecular Formula
C12H11NO3
SMILES
CC(C(=O)O)N1C(=C)C2=CC=CC=C2C1=O
InChI
InChI=1S/C12H11NO3/c1-7-9-5-3-4-6-10(9)11(14)13(7)8(2)12(15)16/h3-6,8H,1H2,2H3,(H,15,16)
InChIKey
BUVFACKZPHADQE-UHFFFAOYSA-N
Compound name
2-(1-methylidene-3-oxoisoindol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.0739 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.081176 145.7
[M+Na]+ 240.063118 154.6
[M-H]- 216.066624 148.1
[M+NH4]+ 235.107723 165.3
[M+K]+ 256.037058 151.4
[M+H-H2O]+ 200.071160 140.2
[M+HCOO]- 262.072101 164.8
[M+CH3COO]- 276.087751 187.0
[M+Na-2H]- 238.048566 147.2
[M]+ 217.07335142 145.6
[M]- 217.07444858 145.6
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

No patent data available for this compound.