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

21
Patents

291.1583 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.165576 172.7
[M+Na]+ 314.147518 178.5
[M-H]- 290.151024 174.1
[M+NH4]+ 309.192123 185.3
[M+K]+ 330.121458 176.7
[M+H-H2O]+ 274.155560 159.1
[M+HCOO]- 336.156501 190.0
[M+CH3COO]- 350.172151 216.8
[M+Na-2H]- 312.132966 172.3
[M]+ 291.15775142 168.1
[M]- 291.15884858 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