CID 89037

21752-36-3

Structural Information

Molecular Formula
C16H15NO3
SMILES
C[C@@H](C1=CC=CC=C1)NC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H15NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h2-11H,1H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKey
VCFKXWGKKDZMPO-NSHDSACASA-N
Compound name
2-[[(1S)-1-phenylethyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

269.1052 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.11248 162.2
[M+Na]+ 292.09442 173.9
[M+NH4]+ 287.13902 169.0
[M+K]+ 308.06836 168.4
[M-H]- 268.09792 165.4
[M+Na-2H]- 290.07987 169.6
[M]+ 269.10465 164.5
[M]- 269.10575 164.5
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