CID 703431

40313-95-9

Structural Information

Molecular Formula
C11H9NO4
SMILES
CC1=CC2=C(C=C1)C(=O)N(C2=O)CC(=O)O
InChI
InChI=1S/C11H9NO4/c1-6-2-3-7-8(4-6)11(16)12(10(7)15)5-9(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKey
KKSJTNGNALMJSN-UHFFFAOYSA-N
Compound name
2-(5-methyl-1,3-dioxoisoindol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

170
Patents

219.05316 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.060436 143.2
[M+Na]+ 242.042378 153.5
[M-H]- 218.045884 146.0
[M+NH4]+ 237.086983 162.9
[M+K]+ 258.016318 150.7
[M+H-H2O]+ 202.050420 137.9
[M+HCOO]- 264.051361 163.8
[M+CH3COO]- 278.067011 186.5
[M+Na-2H]- 240.027826 145.9
[M]+ 219.05261142 145.2
[M]- 219.05370858 145.2
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