CID 53435015

Mono(3-carboxypropyl) phthalate

Structural Information

Molecular Formula
C12H12O6
SMILES
C1=CC=C(C(=C1)C(=O)O)C(=O)OCCCC(=O)O
InChI
InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)
InChIKey
IYTPMLIWBZMBSL-UHFFFAOYSA-N
Compound name
2-(3-carboxypropoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

26
References

19
Patents

252.06339 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07067 152.5
[M+Na]+ 275.05261 158.4
[M-H]- 251.05611 153.3
[M+NH4]+ 270.09721 167.7
[M+K]+ 291.02655 157.1
[M+H-H2O]+ 235.06065 146.3
[M+HCOO]- 297.06159 172.0
[M+CH3COO]- 311.07724 188.4
[M+Na-2H]- 273.03806 154.0
[M]+ 252.06284 154.7
[M]- 252.06394 154.7
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