CID 483788

Chloro-cyclopropyl-(trifluoromethyl)[?]one

Structural Information

Molecular Formula
C14H10ClF3N2O2
SMILES
C1CC1C2=C[C@]3(C4=C(C=CC(=C4O2)Cl)NC(=O)N3)C(F)(F)F
InChI
InChI=1S/C14H10ClF3N2O2/c15-7-3-4-8-10-11(7)22-9(6-1-2-6)5-13(10,14(16,17)18)20-12(21)19-8/h3-6H,1-2H2,(H2,19,20,21)/t13-/m0/s1
InChIKey
VQRZOKXWAYLSOE-ZDUSSCGKSA-N
Compound name
(5S)-10-chloro-7-cyclopropyl-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

330.0383 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04558 170.2
[M+Na]+ 353.02752 181.8
[M-H]- 329.03102 169.8
[M+NH4]+ 348.07212 179.3
[M+K]+ 369.00146 175.0
[M+H-H2O]+ 313.03556 160.6
[M+HCOO]- 375.03650 173.2
[M+CH3COO]- 389.05215 178.7
[M+Na-2H]- 351.01297 175.8
[M]+ 330.03775 168.7
[M]- 330.03885 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.