CID 2434770

96296-39-8

Structural Information

Molecular Formula
C13H13NO4
SMILES
CCCCN1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O
InChI
InChI=1S/C13H13NO4/c1-2-3-6-14-11(15)9-5-4-8(13(17)18)7-10(9)12(14)16/h4-5,7H,2-3,6H2,1H3,(H,17,18)
InChIKey
JPWIWDRTZPWZIL-UHFFFAOYSA-N
Compound name
2-butyl-1,3-dioxoisoindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

247.08446 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.091736 152.6
[M+Na]+ 270.073678 162.1
[M-H]- 246.077184 155.0
[M+NH4]+ 265.118283 171.2
[M+K]+ 286.047618 158.7
[M+H-H2O]+ 230.081720 146.9
[M+HCOO]- 292.082661 172.5
[M+CH3COO]- 306.098311 192.6
[M+Na-2H]- 268.059126 154.2
[M]+ 247.08391142 155.3
[M]- 247.08500858 155.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe