CID 3006061

3-methyl-2-phenyl-1-(5-phenyl-2-thioxo-2,3-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-9-ylmethyl)-3h-quinazolin-4-one

Structural Information

Molecular Formula
C31H23N6OS
SMILES
CN1C(=[N+](C2=CC=CC=C2C1=O)CC3=CC4=C(C=C3)N=C(N5C4=NC(=S)N5)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C31H22N6OS/c1-35-29(22-12-6-3-7-13-22)36(26-15-9-8-14-23(26)30(35)38)19-20-16-17-25-24(18-20)28-33-31(39)34-37(28)27(32-25)21-10-4-2-5-11-21/h2-18H,19H2,1H3/p+1
InChIKey
ZOWCYNWGIJPNGD-UHFFFAOYSA-O
Compound name
3-methyl-2-phenyl-1-[(5-phenyl-2-sulfanylidene-3H-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)methyl]quinazolin-1-ium-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.1654 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.17268 234.2
[M+Na]+ 550.15462 247.1
[M-H]- 526.15812 242.3
[M+NH4]+ 545.19922 235.6
[M+K]+ 566.12856 228.6
[M+H-H2O]+ 510.16266 222.8
[M+HCOO]- 572.16360 242.6
[M+CH3COO]- 586.17925 239.8
[M+Na-2H]- 548.14007 238.7
[M]+ 527.16485 237.3
[M]- 527.16595 237.3
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.