CID 6435938

3-(5-((ethylazo)methyl)-1,3,4-thiadiazol-2-yl)-2-(2-phenylethenyl)-4(3h)-quinazolinone

Structural Information

Molecular Formula
C21H18N6OS
SMILES
CCN=NCC1=NN=C(S1)N2C(=NC3=CC=CC=C3C2=O)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C21H18N6OS/c1-2-22-23-14-19-25-26-21(29-19)27-18(13-12-15-8-4-3-5-9-15)24-17-11-7-6-10-16(17)20(27)28/h3-13H,2,14H2,1H3/b13-12+,23-22?
InChIKey
FONIHHMNYGOMNM-PZFGMSNSSA-N
Compound name
3-[5-[(ethyldiazenyl)methyl]-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

402.12628 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.13356 196.2
[M+Na]+ 425.11550 207.8
[M-H]- 401.11900 205.3
[M+NH4]+ 420.16010 206.0
[M+K]+ 441.08944 199.3
[M+H-H2O]+ 385.12354 184.4
[M+HCOO]- 447.12448 216.9
[M+CH3COO]- 461.14013 206.6
[M+Na-2H]- 423.10095 200.7
[M]+ 402.12573 203.0
[M]- 402.12683 203.0
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.