CID 3013478

(4s)-6-chloro-3-cyclopropyl-4-[2-(1-methylcyclopropyl)ethynyl]-4-(trifluoromethyl)-1h-quinazolin-2-one

Structural Information

Molecular Formula
C18H16ClF3N2O
SMILES
CC1(CC1)C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)N2C4CC4)C(F)(F)F
InChI
InChI=1S/C18H16ClF3N2O/c1-16(6-7-16)8-9-17(18(20,21)22)13-10-11(19)2-5-14(13)23-15(25)24(17)12-3-4-12/h2,5,10,12H,3-4,6-7H2,1H3,(H,23,25)/t17-/m0/s1
InChIKey
OVDVBCJCNUKKDQ-KRWDZBQOSA-N
Compound name
(4S)-6-chloro-3-cyclopropyl-4-[2-(1-methylcyclopropyl)ethynyl]-4-(trifluoromethyl)-1H-quinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.09033 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.09761 175.3
[M+Na]+ 391.07955 193.4
[M-H]- 367.08305 179.1
[M+NH4]+ 386.12415 181.8
[M+K]+ 407.05349 181.3
[M+H-H2O]+ 351.08759 167.5
[M+HCOO]- 413.08853 179.5
[M+CH3COO]- 427.10418 183.4
[M+Na-2H]- 389.06500 178.4
[M]+ 368.08978 173.8
[M]- 368.09088 173.8
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.