CID 1934702

331972-22-6

Structural Information

Molecular Formula
C23H17BrN2O2S
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H17BrN2O2S/c1-15-6-12-18(13-7-15)26-22(28)19-4-2-3-5-20(19)25-23(26)29-14-21(27)16-8-10-17(24)11-9-16/h2-13H,14H2,1H3
InChIKey
ZWMISJRFNWFKQD-UHFFFAOYSA-N
Compound name
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.0194 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.02668 192.7
[M+Na]+ 487.00862 204.8
[M-H]- 463.01212 203.1
[M+NH4]+ 482.05322 204.0
[M+K]+ 502.98256 190.7
[M+H-H2O]+ 447.01666 189.7
[M+HCOO]- 509.01760 205.2
[M+CH3COO]- 523.03325 204.1
[M+Na-2H]- 484.99407 196.3
[M]+ 464.01885 215.0
[M]- 464.01995 215.0
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.