CID 3072625

Carbanilic acid, m-butoxy-, 2-propoxy-1-(1-pyrrolidinylmethyl)ethyl ester, oxalate

Structural Information

Molecular Formula
C21H34N2O4
SMILES
CCCCOC1=CC=CC(=C1)NC(=O)OC(CN2CCCC2)COCCC
InChI
InChI=1S/C21H34N2O4/c1-3-5-14-26-19-10-8-9-18(15-19)22-21(24)27-20(17-25-13-4-2)16-23-11-6-7-12-23/h8-10,15,20H,3-7,11-14,16-17H2,1-2H3,(H,22,24)
InChIKey
IPWXAZCOAPYHQS-UHFFFAOYSA-N
Compound name
(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-butoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.25186 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.25914 195.5
[M+Na]+ 401.24108 196.1
[M-H]- 377.24458 198.7
[M+NH4]+ 396.28568 206.8
[M+K]+ 417.21502 193.9
[M+H-H2O]+ 361.24912 185.6
[M+HCOO]- 423.25006 214.1
[M+CH3COO]- 437.26571 219.8
[M+Na-2H]- 399.22653 193.0
[M]+ 378.25131 198.6
[M]- 378.25241 198.6
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.