CID 213065

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

Structural Information

Molecular Formula
C17H18N2O4
SMILES
C1=CC=C(C=C1)C(COC(=O)N)COC(=O)NC2=CC=CC=C2
InChI
InChI=1S/C17H18N2O4/c18-16(20)22-11-14(13-7-3-1-4-8-13)12-23-17(21)19-15-9-5-2-6-10-15/h1-10,14H,11-12H2,(H2,18,20)(H,19,21)
InChIKey
IHRYEZVGKKEZJA-UHFFFAOYSA-N
Compound name
(3-carbamoyloxy-2-phenylpropyl) N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.12665 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13393 173.1
[M+Na]+ 337.11587 176.1
[M-H]- 313.11937 178.5
[M+NH4]+ 332.16047 185.7
[M+K]+ 353.08981 174.0
[M+H-H2O]+ 297.12391 164.0
[M+HCOO]- 359.12485 196.1
[M+CH3COO]- 373.14050 207.8
[M+Na-2H]- 335.10132 175.8
[M]+ 314.12610 172.9
[M]- 314.12720 172.9
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.