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]+ 222.148866 152.6
[M+Na]+ 244.130808 157.5
[M-H]- 220.134314 155.4
[M+NH4]+ 239.175413 170.6
[M+K]+ 260.104748 155.5
[M+H-H2O]+ 204.138850 145.6
[M+HCOO]- 266.139791 176.5
[M+CH3COO]- 280.155441 190.9
[M+Na-2H]- 242.116256 157.6
[M]+ 221.14104142 154.5
[M]- 221.14213858 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