CID 37965

P-butoxycarbanilic acid trans-2-(1-pyrrolidinyl)cyclohexyl ester hydrochloride

Structural Information

Molecular Formula
C21H32N2O3
SMILES
CCCCOC1=CC=C(C=C1)NC(=O)OC2CCC(CC2)N3CCCC3
InChI
InChI=1S/C21H32N2O3/c1-2-3-16-25-19-10-6-17(7-11-19)22-21(24)26-20-12-8-18(9-13-20)23-14-4-5-15-23/h6-7,10-11,18,20H,2-5,8-9,12-16H2,1H3,(H,22,24)
InChIKey
OJWJKNGDXWNODA-UHFFFAOYSA-N
Compound name
(4-pyrrolidin-1-ylcyclohexyl) N-(4-butoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.2413 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.24858 189.3
[M+Na]+ 383.23052 189.5
[M-H]- 359.23402 195.4
[M+NH4]+ 378.27512 201.0
[M+K]+ 399.20446 186.1
[M+H-H2O]+ 343.23856 179.2
[M+HCOO]- 405.23950 205.7
[M+CH3COO]- 419.25515 215.2
[M+Na-2H]- 381.21597 186.5
[M]+ 360.24075 185.1
[M]- 360.24185 185.1
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.