CID 41611

Heptacaine

Structural Information

Molecular Formula
C21H34N2O3
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2
InChI
InChI=1S/C21H34N2O3/c1-2-3-4-5-11-17-25-20-13-8-7-12-19(20)22-21(24)26-18-16-23-14-9-6-10-15-23/h7-8,12-13H,2-6,9-11,14-18H2,1H3,(H,22,24)
InChIKey
VQRKVYYIQBNKGQ-UHFFFAOYSA-N
Compound name
2-piperidin-1-ylethyl N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

66
References

150
Patents

362.25696 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.26424 193.0
[M+Na]+ 385.24618 201.8
[M+NH4]+ 380.29078 198.8
[M+K]+ 401.22012 194.2
[M-H]- 361.24968 195.7
[M+Na-2H]- 383.23163 197.3
[M]+ 362.25641 194.7
[M]- 362.25751 194.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.