CID 37934

M-pentyloxycarbanilic acid trans-2-(diethylamino)cyclohexyl ester hydrochloride

Structural Information

Molecular Formula
C22H36N2O3
SMILES
CCCCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2N(CC)CC
InChI
InChI=1S/C22H36N2O3/c1-4-7-10-16-26-19-13-11-12-18(17-19)23-22(25)27-21-15-9-8-14-20(21)24(5-2)6-3/h11-13,17,20-21H,4-10,14-16H2,1-3H3,(H,23,25)/t20-,21-/m1/s1
InChIKey
XYQSTISUEBGLHK-NHCUHLMSSA-N
Compound name
[(1R,2R)-2-(diethylamino)cyclohexyl] N-(3-pentoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.27258 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.27986 196.2
[M+Na]+ 399.26180 196.3
[M-H]- 375.26530 201.9
[M+NH4]+ 394.30640 207.7
[M+K]+ 415.23574 194.3
[M+H-H2O]+ 359.26984 186.4
[M+HCOO]- 421.27078 215.8
[M+CH3COO]- 435.28643 227.5
[M+Na-2H]- 397.24725 194.5
[M]+ 376.27203 197.1
[M]- 376.27313 197.1
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.