CID 97255

1,3-propanediol, 2,2-diphenyl-, carbamate

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

C1=CC=C(C=C1)C(CO)(COC(=O)N)C2=CC=CC=C2

InChI

InChI=1S/C16H17NO3/c17-15(19)20-12-16(11-18,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,18H,11-12H2,(H2,17,19)

InChIKey

BXUSEVHVYZZWLZ-UHFFFAOYSA-N

Compound name

(3-hydroxy-2,2-diphenylpropyl) carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 271.12085 Da
Monoisotopic Mass: 2.3
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]+	272.128126	162.6
[M+Na]+	294.110068	167.3
[M-H]-	270.113574	167.0
[M+NH4]+	289.154673	176.9
[M+K]+	310.084008	163.7
[M+H-H2O]+	254.118110	155.0
[M+HCOO]-	316.119051	183.4
[M+CH3COO]-	330.134701	195.7
[M+Na-2H]-	292.095516	168.1
[M]+	271.12030142	161.1
[M]-	271.12139858	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe