CID 135460962

2,6-diamino-8-(1h-imidazol-2-ylsulfanylmethyl)-3h-quinazoline-4-one

Structural Information

Molecular Formula
C12H12N6OS
SMILES
C1=CN=C(N1)SCC2=C3C(=CC(=C2)N)C(=O)NC(=N3)N
InChI
InChI=1S/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)
InChIKey
CEWKWXPCQGWWBM-UHFFFAOYSA-N
Compound name
2,6-diamino-8-(1H-imidazol-2-ylsulfanylmethyl)-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

288.0793 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08658 161.0
[M+Na]+ 311.06852 173.0
[M-H]- 287.07202 161.9
[M+NH4]+ 306.11312 173.1
[M+K]+ 327.04246 164.5
[M+H-H2O]+ 271.07656 153.3
[M+HCOO]- 333.07750 176.3
[M+CH3COO]- 347.09315 171.6
[M+Na-2H]- 309.05397 164.7
[M]+ 288.07875 160.6
[M]- 288.07985 160.6
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