CID 52515684

Chembl5270552

Structural Information

Molecular Formula
C12H15N3S
SMILES
CCNC1=NC(=NC2=CC=CC=C21)SCC
InChI
InChI=1S/C12H15N3S/c1-3-13-11-9-7-5-6-8-10(9)14-12(15-11)16-4-2/h5-8H,3-4H2,1-2H3,(H,13,14,15)
InChIKey
VTJKLTKDJYJCRJ-UHFFFAOYSA-N
Compound name
N-ethyl-2-ethylsulfanylquinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

233.09866 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.105936 149.5
[M+Na]+ 256.087878 158.6
[M-H]- 232.091384 151.5
[M+NH4]+ 251.132483 166.6
[M+K]+ 272.061818 153.7
[M+H-H2O]+ 216.095920 141.9
[M+HCOO]- 278.096861 166.3
[M+CH3COO]- 292.112511 161.5
[M+Na-2H]- 254.073326 155.5
[M]+ 233.09811142 152.6
[M]- 233.09920858 152.6
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

No patent data available for this compound.