CID 2963564

754196-68-4

Structural Information

Molecular Formula
C23H17N3O2S
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC=C(C=C4)C#N
InChI
InChI=1S/C23H17N3O2S/c1-28-19-12-10-18(11-13-19)26-22(27)20-4-2-3-5-21(20)25-23(26)29-15-17-8-6-16(14-24)7-9-17/h2-13H,15H2,1H3
InChIKey
LZSUDYDUCNOPHB-UHFFFAOYSA-N
Compound name
4-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.10416 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.11144 201.4
[M+Na]+ 422.09338 213.7
[M-H]- 398.09688 207.2
[M+NH4]+ 417.13798 209.7
[M+K]+ 438.06732 203.6
[M+H-H2O]+ 382.10142 184.3
[M+HCOO]- 444.10236 212.9
[M+CH3COO]- 458.11801 209.1
[M+Na-2H]- 420.07883 202.9
[M]+ 399.10361 200.3
[M]- 399.10471 200.3
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.