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]+ 224.091736 145.8
[M+Na]+ 246.073678 155.0
[M-H]- 222.077184 148.1
[M+NH4]+ 241.118283 165.5
[M+K]+ 262.047618 152.5
[M+H-H2O]+ 206.081720 140.9
[M+HCOO]- 268.082661 163.4
[M+CH3COO]- 282.098311 188.7
[M+Na-2H]- 244.059126 146.0
[M]+ 223.08391142 145.3
[M]- 223.08500858 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.