CID 213072

1,3-propanediol, 2,2-diphenyl-, carbamate carbanilate (ester)

Structural Information

Molecular Formula
C23H22N2O4
SMILES
C1=CC=C(C=C1)C(COC(=O)N)(COC(=O)NC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H22N2O4/c24-21(26)28-16-23(18-10-4-1-5-11-18,19-12-6-2-7-13-19)17-29-22(27)25-20-14-8-3-9-15-20/h1-15H,16-17H2,(H2,24,26)(H,25,27)
InChIKey
ILFFTYFQSYLCRH-UHFFFAOYSA-N
Compound name
(3-carbamoyloxy-2,2-diphenylpropyl) N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.15796 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.165236 192.5
[M+Na]+ 413.147178 194.6
[M-H]- 389.150684 200.5
[M+NH4]+ 408.191783 201.3
[M+K]+ 429.121118 190.9
[M+H-H2O]+ 373.155220 182.1
[M+HCOO]- 435.156161 214.0
[M+CH3COO]- 449.171811 221.2
[M+Na-2H]- 411.132626 197.0
[M]+ 390.15741142 191.7
[M]- 390.15850858 191.7
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

No patent data available for this compound.