CID 61825806

4-(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)-2-methylbenzoic acid

Structural Information

Molecular Formula
C16H11NO4
SMILES
CC1=C(C=CC(=C1)N2C(=O)C3=CC=CC=C3C2=O)C(=O)O
InChI
InChI=1S/C16H11NO4/c1-9-8-10(6-7-11(9)16(20)21)17-14(18)12-4-2-3-5-13(12)15(17)19/h2-8H,1H3,(H,20,21)
InChIKey
DMYCIRBSCFYQLA-UHFFFAOYSA-N
Compound name
4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

281.06882 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.07610 160.5
[M+Na]+ 304.05804 170.7
[M-H]- 280.06154 166.7
[M+NH4]+ 299.10264 177.4
[M+K]+ 320.03198 166.2
[M+H-H2O]+ 264.06608 153.6
[M+HCOO]- 326.06702 180.8
[M+CH3COO]- 340.08267 198.9
[M+Na-2H]- 302.04349 162.0
[M]+ 281.06827 162.1
[M]- 281.06937 162.1
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

patents stripe