CID 3051984

1-(4'-ethoxycarbonylamino-3'-chloro-5'-fluorophenyl)-2-tert-butylamino-ethanol hydrochloride

Structural Information

Molecular Formula
C15H22ClFN2O3
SMILES
CCOC(=O)NC1=C(C=C(C=C1Cl)C(CNC(C)(C)C)O)F
InChI
InChI=1S/C15H22ClFN2O3/c1-5-22-14(21)19-13-10(16)6-9(7-11(13)17)12(20)8-18-15(2,3)4/h6-7,12,18,20H,5,8H2,1-4H3,(H,19,21)
InChIKey
VZUZQWIUCSXDFA-UHFFFAOYSA-N
Compound name
ethyl N-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-chloro-6-fluorophenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

332.1303 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13758 176.6
[M+Na]+ 355.11952 183.0
[M-H]- 331.12302 177.7
[M+NH4]+ 350.16412 190.8
[M+K]+ 371.09346 179.1
[M+H-H2O]+ 315.12756 170.4
[M+HCOO]- 377.12850 191.5
[M+CH3COO]- 391.14415 212.3
[M+Na-2H]- 353.10497 177.1
[M]+ 332.12975 179.1
[M]- 332.13085 179.1
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