CID 6435947

Brn 5796942

Structural Information

Molecular Formula
C26H21N5OS
SMILES
CC1=CC=CC=C1NCC2=NN=C(S2)N3C(=NC4=CC=CC=C4C3=O)/C=C/C5=CC=CC=C5
InChI
InChI=1S/C26H21N5OS/c1-18-9-5-7-13-21(18)27-17-24-29-30-26(33-24)31-23(16-15-19-10-3-2-4-11-19)28-22-14-8-6-12-20(22)25(31)32/h2-16,27H,17H2,1H3/b16-15+
InChIKey
MYYDUNXYUNZPKO-FOCLMDBBSA-N
Compound name
3-[5-[(2-methylanilino)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

451.14667 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.15395 209.8
[M+Na]+ 474.13589 220.8
[M-H]- 450.13939 219.2
[M+NH4]+ 469.18049 216.1
[M+K]+ 490.10983 210.0
[M+H-H2O]+ 434.14393 197.7
[M+HCOO]- 496.14487 225.8
[M+CH3COO]- 510.16052 218.3
[M+Na-2H]- 472.12134 211.9
[M]+ 451.14612 213.7
[M]- 451.14722 213.7
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.