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

2
Annotation Hits: 0
References: 99
Patents: 269.1052 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	270.112476	161.4
[M+Na]+	292.094418	166.3
[M-H]-	268.097924	166.5
[M+NH4]+	287.139023	176.0
[M+K]+	308.068358	163.2
[M+H-H2O]+	252.102460	153.7
[M+HCOO]-	314.103401	182.6
[M+CH3COO]-	328.119051	198.1
[M+Na-2H]-	290.079866	163.9
[M]+	269.10465142	159.9
[M]-	269.10574858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe