CID 71461003

Sklb1002

Structural Information

Molecular Formula
C13H12N4O2S2
SMILES
CC1=NN=C(S1)SC2=NC=NC3=CC(=C(C=C32)OC)OC
InChI
InChI=1S/C13H12N4O2S2/c1-7-16-17-13(20-7)21-12-8-4-10(18-2)11(19-3)5-9(8)14-6-15-12/h4-6H,1-3H3
InChIKey
RQVGFDBMONQTBC-UHFFFAOYSA-N
Compound name
2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-5-methyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

91
Patents

320.04016 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.04744 167.0
[M+Na]+ 343.02938 181.1
[M-H]- 319.03288 171.1
[M+NH4]+ 338.07398 180.8
[M+K]+ 359.00332 175.0
[M+H-H2O]+ 303.03742 159.8
[M+HCOO]- 365.03836 179.0
[M+CH3COO]- 379.05401 179.1
[M+Na-2H]- 341.01483 169.0
[M]+ 320.03961 176.4
[M]- 320.04071 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe