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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.