CID 83818001

2-methyl-3-oxoisoindoline-5-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

191.05824 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.065516 137.6
[M+Na]+ 214.047458 147.4
[M-H]- 190.050964 140.3
[M+NH4]+ 209.092063 158.5
[M+K]+ 230.021398 144.8
[M+H-H2O]+ 174.055500 132.3
[M+HCOO]- 236.056441 158.3
[M+CH3COO]- 250.072091 180.9
[M+Na-2H]- 212.032906 141.4
[M]+ 191.05769142 138.2
[M]- 191.05878858 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