CID 2451164

5-[(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)methyl]-2-methoxybenzoic acid

Structural Information

Molecular Formula
C17H13NO5
SMILES
COC1=C(C=C(C=C1)CN2C(=O)C3=CC=CC=C3C2=O)C(=O)O
InChI
InChI=1S/C17H13NO5/c1-23-14-7-6-10(8-13(14)17(21)22)9-18-15(19)11-4-2-3-5-12(11)16(18)20/h2-8H,9H2,1H3,(H,21,22)
InChIKey
WNUCWHKTZGWVGV-UHFFFAOYSA-N
Compound name
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

311.07938 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08666 167.8
[M+Na]+ 334.06860 177.3
[M-H]- 310.07210 173.8
[M+NH4]+ 329.11320 183.3
[M+K]+ 350.04254 173.4
[M+H-H2O]+ 294.07664 160.5
[M+HCOO]- 356.07758 187.9
[M+CH3COO]- 370.09323 204.1
[M+Na-2H]- 332.05405 169.0
[M]+ 311.07883 171.1
[M]- 311.07993 171.1
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

No patent data available for this compound.