PubChemLite - Bdbm2911 (C17H12ClF6NO2)

Structural Information

Molecular Formula

SMILES

C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)[C@@H](O2)CC(F)(F)F)C(F)(F)F

InChI

InChI=1S/C17H12ClF6NO2/c18-10-3-4-12-11(7-10)15(17(22,23)24,6-5-9-1-2-9)27-13(14(26)25-12)8-16(19,20)21/h3-4,7,9,13H,1-2,8H2,(H,25,26)/t13-,15-/m0/s1

InChIKey

FKTMEYCTKFTZJM-ZFWWWQNUSA-N

Compound name

(3S,5S)-7-chloro-5-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	412.05336	154.8
[M+Na]+	434.03530	170.1
[M-H]-	410.03880	154.5
[M+NH4]+	429.07990	162.0
[M+K]+	450.00924	163.8
[M+H-H2O]+	394.04334	142.0
[M+HCOO]-	456.04428	156.4
[M+CH3COO]-	470.05993	222.0
[M+Na-2H]-	432.02075	159.5
[M]+	411.04553	145.9
[M]-	411.04663	145.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.05336

154.8

[M+Na]+

434.03530

170.1

[M-H]-

410.03880

154.5

[M+NH4]+

429.07990

162.0

[M+K]+

450.00924

163.8

[M+H-H2O]+

394.04334

142.0

[M+HCOO]-

456.04428

156.4

[M+CH3COO]-

470.05993

222.0

[M+Na-2H]-

432.02075

159.5

[M]+

411.04553

145.9

[M]-

411.04663

145.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bdbm2911

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe