CID 483784

(4s)-6-chloro-5-methoxy-4-(2-phenylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

Structural Information

Molecular Formula
C18H12ClF3N2O2
SMILES
COC1=C(C=CC2=C1[C@@](NC(=O)N2)(C#CC3=CC=CC=C3)C(F)(F)F)Cl
InChI
InChI=1S/C18H12ClF3N2O2/c1-26-15-12(19)7-8-13-14(15)17(18(20,21)22,24-16(25)23-13)10-9-11-5-3-2-4-6-11/h2-8H,1H3,(H2,23,24,25)/t17-/m0/s1
InChIKey
OOQIVWSTKTZGSW-KRWDZBQOSA-N
Compound name
(4S)-6-chloro-5-methoxy-4-(2-phenylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.05392 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.06120 184.4
[M+Na]+ 403.04314 196.6
[M-H]- 379.04664 180.7
[M+NH4]+ 398.08774 194.5
[M+K]+ 419.01708 185.0
[M+H-H2O]+ 363.05118 168.5
[M+HCOO]- 425.05212 185.7
[M+CH3COO]- 439.06777 190.6
[M+Na-2H]- 401.02859 186.1
[M]+ 380.05337 174.4
[M]- 380.05447 174.4
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.