CID 135509113

2-amino-6-aminomethyl-8-phenylsulfanylmethyl-3h-quinazolin-4-one

Structural Information

Molecular Formula
C16H16N4OS
SMILES
C1=CC=C(C=C1)SCC2=C3C(=CC(=C2)CN)C(=O)NC(=N3)N
InChI
InChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)
InChIKey
CBFXRTSHUMEYKQ-UHFFFAOYSA-N
Compound name
2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

312.1045 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11178 169.2
[M+Na]+ 335.09372 178.5
[M-H]- 311.09722 172.3
[M+NH4]+ 330.13832 181.4
[M+K]+ 351.06766 170.3
[M+H-H2O]+ 295.10176 160.7
[M+HCOO]- 357.10270 184.7
[M+CH3COO]- 371.11835 179.2
[M+Na-2H]- 333.07917 173.1
[M]+ 312.10395 168.3
[M]- 312.10505 168.3
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