CID 9604681

2-(6-methyl-4-oxo-3-phenyl-quinazolin-2-yl)sulfanyl-n-[(e)-[4-(trifluoromethyl)phenyl]methyleneamino]acetamide

Structural Information

Molecular Formula
C25H19F3N4O2S
SMILES
CC1=CC2=C(C=C1)N=C(N(C2=O)C3=CC=CC=C3)SCC(=O)N/N=C/C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C25H19F3N4O2S/c1-16-7-12-21-20(13-16)23(34)32(19-5-3-2-4-6-19)24(30-21)35-15-22(33)31-29-14-17-8-10-18(11-9-17)25(26,27)28/h2-14H,15H2,1H3,(H,31,33)/b29-14+
InChIKey
OKCMMIFKJPCSSA-IPPBACCNSA-N
Compound name
2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.11807 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.12535 217.7
[M+Na]+ 519.10729 226.2
[M-H]- 495.11079 222.7
[M+NH4]+ 514.15189 223.1
[M+K]+ 535.08123 217.2
[M+H-H2O]+ 479.11533 203.3
[M+HCOO]- 541.11627 230.0
[M+CH3COO]- 555.13192 244.4
[M+Na-2H]- 517.09274 219.9
[M]+ 496.11752 218.4
[M]- 496.11862 218.4
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.