CID 3018569

Ethyl (2-cyano-4-(2-t-butylamino-1-hydroxyethyl)-6-fluorophenyl)carbamate hydrochloride

Structural Information

Molecular Formula
C16H22FN3O3
SMILES
CCOC(=O)NC1=C(C=C(C=C1F)C(CNC(C)(C)C)O)C#N
InChI
InChI=1S/C16H22FN3O3/c1-5-23-15(22)20-14-11(8-18)6-10(7-12(14)17)13(21)9-19-16(2,3)4/h6-7,13,19,21H,5,9H2,1-4H3,(H,20,22)
InChIKey
FIFVQZLUEWHMSV-UHFFFAOYSA-N
Compound name
ethyl N-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-cyano-6-fluorophenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1660
Patents

323.16452 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.17180 179.1
[M+Na]+ 346.15374 185.7
[M-H]- 322.15724 179.6
[M+NH4]+ 341.19834 190.8
[M+K]+ 362.12768 183.7
[M+H-H2O]+ 306.16178 165.2
[M+HCOO]- 368.16272 194.6
[M+CH3COO]- 382.17837 221.9
[M+Na-2H]- 344.13919 178.9
[M]+ 323.16397 174.0
[M]- 323.16507 174.0
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

patents stripe