CID 385648

Nsc676994

Structural Information

Molecular Formula
C17H16O4
SMILES
C1=CC=C(C=C1)CC(CC2=CC=CC=C2C(=O)O)C(=O)O
InChI
InChI=1S/C17H16O4/c18-16(19)14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)17(20)21/h1-9,14H,10-11H2,(H,18,19)(H,20,21)
InChIKey
SKQTVKKGTTXHSL-UHFFFAOYSA-N
Compound name
2-(2-carboxy-3-phenylpropyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

284.10486 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11214 165.0
[M+Na]+ 307.09408 169.7
[M-H]- 283.09758 168.6
[M+NH4]+ 302.13868 178.4
[M+K]+ 323.06802 166.1
[M+H-H2O]+ 267.10212 157.5
[M+HCOO]- 329.10306 183.5
[M+CH3COO]- 343.11871 196.4
[M+Na-2H]- 305.07953 166.2
[M]+ 284.10431 164.2
[M]- 284.10541 164.2
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