CID 483789

Chloro-phenyl-(trifluoromethyl)[?]one

Structural Information

Molecular Formula
C17H10ClF3N2O2
SMILES
C1=CC=C(C=C1)C2=C[C@]3(C4=C(C=CC(=C4O2)Cl)NC(=O)N3)C(F)(F)F
InChI
InChI=1S/C17H10ClF3N2O2/c18-10-6-7-11-13-14(10)25-12(9-4-2-1-3-5-9)8-16(13,17(19,20)21)23-15(24)22-11/h1-8H,(H2,22,23,24)/t16-/m0/s1
InChIKey
KATCODFDTXUMKD-INIZCTEOSA-N
Compound name
(5S)-10-chloro-7-phenyl-5-(trifluoromethyl)-8-oxa-2,4-diazatricyclo[7.3.1.05,13]trideca-1(13),6,9,11-tetraen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.0383 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.04558 181.6
[M+Na]+ 389.02752 192.2
[M-H]- 365.03102 180.8
[M+NH4]+ 384.07212 193.6
[M+K]+ 405.00146 184.5
[M+H-H2O]+ 349.03556 170.3
[M+HCOO]- 411.03650 184.6
[M+CH3COO]- 425.05215 189.7
[M+Na-2H]- 387.01297 187.8
[M]+ 366.03775 177.5
[M]- 366.03885 177.5
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

No patent data available for this compound.