CID 363827

Nsc629043

Structural Information

Molecular Formula
C22H20N6O2S
SMILES
CC1=NC2=CC=CC=C2C(=O)N1NC(=O)CN3C(=S)N(C(=N3)C4=CC=CC=C4)CC=C
InChI
InChI=1S/C22H20N6O2S/c1-3-13-26-20(16-9-5-4-6-10-16)25-27(22(26)31)14-19(29)24-28-15(2)23-18-12-8-7-11-17(18)21(28)30/h3-12H,1,13-14H2,2H3,(H,24,29)
InChIKey
GXGWLQGHWAHJJN-UHFFFAOYSA-N
Compound name
N-(2-methyl-4-oxoquinazolin-3-yl)-2-(3-phenyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.13684 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14412 205.7
[M+Na]+ 455.12606 217.9
[M-H]- 431.12956 211.7
[M+NH4]+ 450.17066 212.1
[M+K]+ 471.10000 208.1
[M+H-H2O]+ 415.13410 194.9
[M+HCOO]- 477.13504 220.0
[M+CH3COO]- 491.15069 214.4
[M+Na-2H]- 453.11151 205.8
[M]+ 432.13629 211.5
[M]- 432.13739 211.5
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.