CID 135461936

2,6-diamino-8-propylsulfanylmethyl-3h-quinazoline-4-one

Structural Information

Molecular Formula
C12H16N4OS
SMILES
CCCSCC1=C2C(=CC(=C1)N)C(=O)NC(=N2)N
InChI
InChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)
InChIKey
RSKNEWMEOVQZII-UHFFFAOYSA-N
Compound name
2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

264.1045 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11178 157.5
[M+Na]+ 287.09372 167.1
[M-H]- 263.09722 157.6
[M+NH4]+ 282.13832 172.1
[M+K]+ 303.06766 160.4
[M+H-H2O]+ 247.10176 150.3
[M+HCOO]- 309.10270 172.7
[M+CH3COO]- 323.11835 199.3
[M+Na-2H]- 285.07917 160.4
[M]+ 264.10395 157.6
[M]- 264.10505 157.6
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