CID 3063712

Phthalic acid, alpha-ethylbenzyl ester, sodium salt

Structural Information

Molecular Formula
C17H16O4
SMILES
CCC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C17H16O4/c1-2-15(12-8-4-3-5-9-12)21-17(20)14-11-7-6-10-13(14)16(18)19/h3-11,15H,2H2,1H3,(H,18,19)
InChIKey
KMURCPQPSRXBKE-UHFFFAOYSA-N
Compound name
2-(1-phenylpropoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

284.10486 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11214 164.8
[M+Na]+ 307.09408 170.1
[M-H]- 283.09758 169.9
[M+NH4]+ 302.13868 179.1
[M+K]+ 323.06802 167.4
[M+H-H2O]+ 267.10212 157.1
[M+HCOO]- 329.10306 184.9
[M+CH3COO]- 343.11871 198.2
[M+Na-2H]- 305.07953 166.5
[M]+ 284.10431 165.8
[M]- 284.10541 165.8
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

patents stripe