CID 486695

Bdbm2910

Structural Information

Molecular Formula
C18H17ClF3NO2
SMILES
CC(C)[C@H]1C(=O)NC2=C(C=C(C=C2)Cl)[C@@](O1)(C#CC3CC3)C(F)(F)F
InChI
InChI=1S/C18H17ClF3NO2/c1-10(2)15-16(24)23-14-6-5-12(19)9-13(14)17(25-15,18(20,21)22)8-7-11-3-4-11/h5-6,9-11,15H,3-4H2,1-2H3,(H,23,24)/t15-,17-/m0/s1
InChIKey
IPSBUWDPDDIXCX-RDJZCZTQSA-N
Compound name
(3S,5S)-7-chloro-5-(2-cyclopropylethynyl)-3-propan-2-yl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

371.09 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.09728 158.5
[M+Na]+ 394.07922 173.6
[M-H]- 370.08272 161.4
[M+NH4]+ 389.12382 167.3
[M+K]+ 410.05316 167.3
[M+H-H2O]+ 354.08726 147.7
[M+HCOO]- 416.08820 162.8
[M+CH3COO]- 430.10385 218.5
[M+Na-2H]- 392.06467 162.0
[M]+ 371.08945 152.9
[M]- 371.09055 152.9
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