CID 483790

Chloro-(3-pyridyl)-(trifluoromethyl)[?]one

Structural Information

Molecular Formula
C16H9ClF3N3O2
SMILES
C1=CC(=CN=C1)C2=C[C@]3(C4=C(C=CC(=C4O2)Cl)NC(=O)N3)C(F)(F)F
InChI
InChI=1S/C16H9ClF3N3O2/c17-9-3-4-10-12-13(9)25-11(8-2-1-5-21-7-8)6-15(12,16(18,19)20)23-14(24)22-10/h1-7H,(H2,22,23,24)/t15-/m0/s1
InChIKey
YNCIOAYRAVKSRY-HNNXBMFYSA-N
Compound name
(5S)-10-chloro-7-pyridin-3-yl-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

367.03354 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.04082 181.9
[M+Na]+ 390.02276 192.8
[M-H]- 366.02626 179.8
[M+NH4]+ 385.06736 192.5
[M+K]+ 405.99670 185.1
[M+H-H2O]+ 350.03080 169.8
[M+HCOO]- 412.03174 183.9
[M+CH3COO]- 426.04739 189.6
[M+Na-2H]- 388.00821 188.5
[M]+ 367.03299 177.9
[M]- 367.03409 177.9
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

No patent data available for this compound.