CID 11033574

Dtxsid601360760

Structural Information

Molecular Formula
C13H11ClF3NO
SMILES
C1CC1C#C[C@](C2=C(C=CC(=C2)Cl)N)(C(F)(F)F)O
InChI
InChI=1S/C13H11ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8,19H,1-2,18H2/t12-/m0/s1
InChIKey
KEMUGFRERPPUHB-LBPRGKRZSA-N
Compound name
(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

148
Patents

289.04813 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.05541 149.2
[M+Na]+ 312.03735 164.8
[M-H]- 288.04085 151.4
[M+NH4]+ 307.08195 160.5
[M+K]+ 328.01129 154.7
[M+H-H2O]+ 272.04539 138.9
[M+HCOO]- 334.04633 159.0
[M+CH3COO]- 348.06198 205.7
[M+Na-2H]- 310.02280 153.9
[M]+ 289.04758 143.8
[M]- 289.04868 143.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe