CID 1988525

577696-36-7

Structural Information

Molecular Formula
C27H21N3O2S
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C27H21N3O2S/c1-18-13-15-20(16-14-18)30-26(32)22-10-4-5-11-24(22)29-27(30)33-17-25(31)28-23-12-6-8-19-7-2-3-9-21(19)23/h2-16H,17H2,1H3,(H,28,31)
InChIKey
DXWFEVFWKPSOTI-UHFFFAOYSA-N
Compound name
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.13544 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.14272 208.5
[M+Na]+ 474.12466 217.9
[M-H]- 450.12816 217.2
[M+NH4]+ 469.16926 216.3
[M+K]+ 490.09860 208.9
[M+H-H2O]+ 434.13270 196.6
[M+HCOO]- 496.13364 223.2
[M+CH3COO]- 510.14929 216.8
[M+Na-2H]- 472.11011 213.4
[M]+ 451.13489 212.8
[M]- 451.13599 212.8
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.