CID 56353

Propylcarbamic acid 3-phenylpropyl ester

Structural Information

Molecular Formula
C13H19NO2
SMILES
CCCNC(=O)OCCCC1=CC=CC=C1
InChI
InChI=1S/C13H19NO2/c1-2-10-14-13(15)16-11-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,14,15)
InChIKey
NRFCHMHRBBCUEV-UHFFFAOYSA-N
Compound name
3-phenylpropyl N-propylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

221.14159 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.14887 152.6
[M+Na]+ 244.13081 157.5
[M-H]- 220.13431 155.4
[M+NH4]+ 239.17541 170.6
[M+K]+ 260.10475 155.5
[M+H-H2O]+ 204.13885 145.6
[M+HCOO]- 266.13979 176.5
[M+CH3COO]- 280.15544 190.9
[M+Na-2H]- 242.11626 157.6
[M]+ 221.14104 154.5
[M]- 221.14214 154.5
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