CID 33878

2-(diethylamino)trimethylene carbanilate tosylate

Structural Information

Molecular Formula
C21H27N3O4
SMILES
CCN(CC)C(COC(=O)NC1=CC=CC=C1)COC(=O)NC2=CC=CC=C2
InChI
InChI=1S/C21H27N3O4/c1-3-24(4-2)19(15-27-20(25)22-17-11-7-5-8-12-17)16-28-21(26)23-18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3,(H,22,25)(H,23,26)
InChIKey
PVQIFGIKZVJZTB-UHFFFAOYSA-N
Compound name
[2-(diethylamino)-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.20016 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.20744 194.4
[M+Na]+ 408.18938 194.8
[M-H]- 384.19288 200.9
[M+NH4]+ 403.23398 204.5
[M+K]+ 424.16332 193.9
[M+H-H2O]+ 368.19742 183.9
[M+HCOO]- 430.19836 218.1
[M+CH3COO]- 444.21401 227.9
[M+Na-2H]- 406.17483 195.8
[M]+ 385.19961 197.0
[M]- 385.20071 197.0
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.