CID 1084844

2-methyl-3-oxoisoindoline-4-carboxylic acid

Structural Information

Molecular Formula
C10H9NO3
SMILES
CN1CC2=C(C1=O)C(=CC=C2)C(=O)O
InChI
InChI=1S/C10H9NO3/c1-11-5-6-3-2-4-7(10(13)14)8(6)9(11)12/h2-4H,5H2,1H3,(H,13,14)
InChIKey
DUMZHWJYINJEAY-UHFFFAOYSA-N
Compound name
2-methyl-3-oxo-1H-isoindole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

191.05824 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.06552 137.6
[M+Na]+ 214.04746 147.4
[M-H]- 190.05096 140.3
[M+NH4]+ 209.09206 158.5
[M+K]+ 230.02140 144.8
[M+H-H2O]+ 174.05550 132.3
[M+HCOO]- 236.05644 158.3
[M+CH3COO]- 250.07209 180.9
[M+Na-2H]- 212.03291 141.4
[M]+ 191.05769 138.2
[M]- 191.05879 138.2
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