CID 6451134

Dpc-082

Structural Information

Molecular Formula
C14H11F5N2O
SMILES
C1CC1/C=C/[C@]2(C3=C(C=CC(=C3F)F)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C14H11F5N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-7H,1-2H2,(H2,20,21,22)/b6-5+/t13-/m0/s1
InChIKey
JUCDJPCFPITYRP-GFUIURDCSA-N
Compound name
(4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

61
Patents

318.07916 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08644 167.5
[M+Na]+ 341.06838 178.7
[M-H]- 317.07188 164.2
[M+NH4]+ 336.11298 176.5
[M+K]+ 357.04232 170.2
[M+H-H2O]+ 301.07642 156.5
[M+HCOO]- 363.07736 175.7
[M+CH3COO]- 377.09301 203.3
[M+Na-2H]- 339.05383 169.6
[M]+ 318.07861 159.5
[M]- 318.07971 159.5
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

patents stripe