CID 3088523

Carbamic acid, dimethyl-, 4-(1,1-dimethylethyl)-3-(3-(1-pyrrolidinyl)propoxy)phenyl ester, monohydrochloride

Structural Information

Molecular Formula
C20H32N2O3
SMILES
CC(C)(C)C1=C(C=C(C=C1)OC(=O)N(C)C)OCCCN2CCCC2
InChI
InChI=1S/C20H32N2O3/c1-20(2,3)17-10-9-16(25-19(23)21(4)5)15-18(17)24-14-8-13-22-11-6-7-12-22/h9-10,15H,6-8,11-14H2,1-5H3
InChIKey
NITVUWMTGYQSJD-UHFFFAOYSA-N
Compound name
[4-tert-butyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl] N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.2413 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.248576 188.2
[M+Na]+ 371.230518 191.5
[M-H]- 347.234024 194.0
[M+NH4]+ 366.275123 202.2
[M+K]+ 387.204458 190.2
[M+H-H2O]+ 331.238560 179.8
[M+HCOO]- 393.239501 207.0
[M+CH3COO]- 407.255151 218.3
[M+Na-2H]- 369.215966 187.0
[M]+ 348.24075142 191.4
[M]- 348.24184858 191.4
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.