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]+ 312.086656 167.8
[M+Na]+ 334.068598 177.3
[M-H]- 310.072104 173.8
[M+NH4]+ 329.113203 183.3
[M+K]+ 350.042538 173.4
[M+H-H2O]+ 294.076640 160.5
[M+HCOO]- 356.077581 187.9
[M+CH3COO]- 370.093231 204.1
[M+Na-2H]- 332.054046 169.0
[M]+ 311.07883142 171.1
[M]- 311.07992858 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.