CID 6435968

Brn 5796565

Structural Information

Molecular Formula
C25H19N5OS
SMILES
C1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3C(=O)N2C4=NN=C(S4)CNC5=CC=CC=C5
InChI
InChI=1S/C25H19N5OS/c31-24-20-13-7-8-14-21(20)27-22(16-15-18-9-3-1-4-10-18)30(24)25-29-28-23(32-25)17-26-19-11-5-2-6-12-19/h1-16,26H,17H2/b16-15+
InChIKey
VFQNCPVSSDIRRK-FOCLMDBBSA-N
Compound name
3-[5-(anilinomethyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.13104 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.13832 204.1
[M+Na]+ 460.12026 214.8
[M-H]- 436.12376 213.3
[M+NH4]+ 455.16486 210.8
[M+K]+ 476.09420 204.2
[M+H-H2O]+ 420.12830 192.1
[M+HCOO]- 482.12924 220.6
[M+CH3COO]- 496.14489 212.8
[M+Na-2H]- 458.10571 207.6
[M]+ 437.13049 207.4
[M]- 437.13159 207.4
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.