CID 45792356

2,5-dimethyl-1,3-dioxo-2,3,3a,4,5,7a-hexahydro-1h-isoindole-4-carboxylic acid

Structural Information

Molecular Formula
C11H13NO4
SMILES
CC1C=CC2C(C1C(=O)O)C(=O)N(C2=O)C
InChI
InChI=1S/C11H13NO4/c1-5-3-4-6-8(7(5)11(15)16)10(14)12(2)9(6)13/h3-8H,1-2H3,(H,15,16)
InChIKey
YBXNMONUYRGZGV-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.08446 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 145.8
[M+Na]+ 246.07368 155.0
[M-H]- 222.07718 148.1
[M+NH4]+ 241.11828 165.5
[M+K]+ 262.04762 152.5
[M+H-H2O]+ 206.08172 140.9
[M+HCOO]- 268.08266 163.4
[M+CH3COO]- 282.09831 188.7
[M+Na-2H]- 244.05913 146.0
[M]+ 223.08391 145.3
[M]- 223.08501 145.3
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

No patent data available for this compound.