CID 50274

Bk-67

Structural Information

Molecular Formula
C18H29NO3
SMILES
CCCCCCCCOC1=CC=CC=C1NC(=O)OCCC
InChI
InChI=1S/C18H29NO3/c1-3-5-6-7-8-11-15-21-17-13-10-9-12-16(17)19-18(20)22-14-4-2/h9-10,12-13H,3-8,11,14-15H2,1-2H3,(H,19,20)
InChIKey
YYWSGFOHSIGMKS-UHFFFAOYSA-N
Compound name
propyl N-(2-octoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.21475 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.222026 178.1
[M+Na]+ 330.203968 181.6
[M-H]- 306.207474 180.3
[M+NH4]+ 325.248573 192.7
[M+K]+ 346.177908 178.9
[M+H-H2O]+ 290.212010 170.0
[M+HCOO]- 352.212951 200.5
[M+CH3COO]- 366.228601 209.1
[M+Na-2H]- 328.189416 179.7
[M]+ 307.21420142 183.7
[M]- 307.21529858 183.7
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.