CID 4419834

3-butyl-2-[(difluoromethyl)sulfanyl]-3,4-dihydroquinazolin-4-one

Structural Information

Molecular Formula
C13H14F2N2OS
SMILES
CCCCN1C(=O)C2=CC=CC=C2N=C1SC(F)F
InChI
InChI=1S/C13H14F2N2OS/c1-2-3-8-17-11(18)9-6-4-5-7-10(9)16-13(17)19-12(14)15/h4-7,12H,2-3,8H2,1H3
InChIKey
PWOTWCDOCAJTTO-UHFFFAOYSA-N
Compound name
3-butyl-2-(difluoromethylsulfanyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

284.0795 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.08678 158.6
[M+Na]+ 307.06872 168.7
[M-H]- 283.07222 158.0
[M+NH4]+ 302.11332 173.8
[M+K]+ 323.04266 163.2
[M+H-H2O]+ 267.07676 149.2
[M+HCOO]- 329.07770 171.1
[M+CH3COO]- 343.09335 200.7
[M+Na-2H]- 305.05417 160.5
[M]+ 284.07895 161.1
[M]- 284.08005 161.1
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.