CID 3054706

1-(4'-ethoxycarbonylamino-3'-cyanophenyl)-2-tert-butylamino-ethanol hydrochloride

Structural Information

Molecular Formula
C16H23N3O3
SMILES
CCOC(=O)NC1=C(C=C(C=C1)C(CNC(C)(C)C)O)C#N
InChI
InChI=1S/C16H23N3O3/c1-5-22-15(21)19-13-7-6-11(8-12(13)9-17)14(20)10-18-16(2,3)4/h6-8,14,18,20H,5,10H2,1-4H3,(H,19,21)
InChIKey
WDRBFFKEXJBGOW-UHFFFAOYSA-N
Compound name
ethyl N-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-cyanophenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

305.17395 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.18123 178.5
[M+Na]+ 328.16317 184.5
[M-H]- 304.16667 180.0
[M+NH4]+ 323.20777 190.8
[M+K]+ 344.13711 182.6
[M+H-H2O]+ 288.17121 165.3
[M+HCOO]- 350.17215 195.0
[M+CH3COO]- 364.18780 218.4
[M+Na-2H]- 326.14862 179.3
[M]+ 305.17340 174.2
[M]- 305.17450 174.2
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

patents stripe