CID 1387820

499102-37-3

Structural Information

Molecular Formula
C24H18N2O4S
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C24H18N2O4S/c1-15-6-9-17(10-7-15)26-23(28)18-4-2-3-5-19(18)25-24(26)31-13-20(27)16-8-11-21-22(12-16)30-14-29-21/h2-12H,13-14H2,1H3
InChIKey
NJXASFNXNAKEOE-UHFFFAOYSA-N
Compound name
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.09872 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.10600 201.7
[M+Na]+ 453.08794 211.8
[M-H]- 429.09144 212.6
[M+NH4]+ 448.13254 210.2
[M+K]+ 469.06188 207.8
[M+H-H2O]+ 413.09598 192.4
[M+HCOO]- 475.09692 213.9
[M+CH3COO]- 489.11257 211.5
[M+Na-2H]- 451.07339 202.8
[M]+ 430.09817 208.3
[M]- 430.09927 208.3
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.