CID 18411

3130-75-4

Structural Information

Molecular Formula
C12H11NO4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCC(=O)O
InChI
InChI=1S/C12H11NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h1-2,4-5H,3,6-7H2,(H,14,15)
InChIKey
HMKSXJBFBVGLJJ-UHFFFAOYSA-N
Compound name
4-(1,3-dioxoisoindol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

291
Patents

233.0688 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07608 148.5
[M+Na]+ 256.05802 157.5
[M-H]- 232.06152 150.7
[M+NH4]+ 251.10262 167.3
[M+K]+ 272.03196 154.3
[M+H-H2O]+ 216.06606 142.6
[M+HCOO]- 278.06700 168.8
[M+CH3COO]- 292.08265 188.3
[M+Na-2H]- 254.04347 151.3
[M]+ 233.06825 150.4
[M]- 233.06935 150.4
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