CID 3054708

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

Structural Information

Molecular Formula
C15H21N3O3
SMILES
CCOC(=O)NC1=C(C=C(C=C1)C(CNC(C)C)O)C#N
InChI
InChI=1S/C15H21N3O3/c1-4-21-15(20)18-13-6-5-11(7-12(13)8-16)14(19)9-17-10(2)3/h5-7,10,14,17,19H,4,9H2,1-3H3,(H,18,20)
InChIKey
VVIDXGSCLDYNAG-UHFFFAOYSA-N
Compound name
ethyl N-[2-cyano-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

291.1583 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.16558 172.7
[M+Na]+ 314.14752 178.5
[M-H]- 290.15102 174.1
[M+NH4]+ 309.19212 185.3
[M+K]+ 330.12146 176.7
[M+H-H2O]+ 274.15556 159.1
[M+HCOO]- 336.15650 190.0
[M+CH3COO]- 350.17215 216.8
[M+Na-2H]- 312.13297 172.3
[M]+ 291.15775 168.1
[M]- 291.15885 168.1
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

patents stripe