CID 37932

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

Structural Information

Molecular Formula
C21H34N2O3
SMILES
CCCCOC1=CC=CC(=C1)NC(=O)OCC[C@@H]2CCCC[C@H]2N(C)C
InChI
InChI=1S/C21H34N2O3/c1-4-5-14-25-19-11-8-10-18(16-19)22-21(24)26-15-13-17-9-6-7-12-20(17)23(2)3/h8,10-11,16-17,20H,4-7,9,12-15H2,1-3H3,(H,22,24)/t17-,20+/m0/s1
InChIKey
MXZXNOJLPNADDD-FXAWDEMLSA-N
Compound name
2-[(1S,2R)-2-(dimethylamino)cyclohexyl]ethyl N-(3-butoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.25696 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.26424 191.8
[M+Na]+ 385.24618 192.3
[M-H]- 361.24968 197.6
[M+NH4]+ 380.29078 203.9
[M+K]+ 401.22012 190.5
[M+H-H2O]+ 345.25422 182.1
[M+HCOO]- 407.25516 211.7
[M+CH3COO]- 421.27081 224.5
[M+Na-2H]- 383.23163 190.6
[M]+ 362.25641 192.3
[M]- 362.25751 192.3
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.