CID 135445363

2,6-diamino-8-(2-dimethylaminoethylsulfanylmethyl)-3h-quinazolin-4-one

Structural Information

Molecular Formula
C13H19N5OS
SMILES
CN(C)CCSCC1=C2C(=CC(=C1)N)C(=O)NC(=N2)N
InChI
InChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)
InChIKey
FDIXHXDLCOSDFY-UHFFFAOYSA-N
Compound name
2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

293.13104 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13832 165.3
[M+Na]+ 316.12026 173.5
[M-H]- 292.12376 166.6
[M+NH4]+ 311.16486 178.9
[M+K]+ 332.09420 168.0
[M+H-H2O]+ 276.12830 157.3
[M+HCOO]- 338.12924 181.5
[M+CH3COO]- 352.14489 210.8
[M+Na-2H]- 314.10571 167.8
[M]+ 293.13049 166.2
[M]- 293.13159 166.2
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