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]+ 234.10594 149.5
[M+Na]+ 256.08788 158.6
[M-H]- 232.09138 151.5
[M+NH4]+ 251.13248 166.6
[M+K]+ 272.06182 153.7
[M+H-H2O]+ 216.09592 141.9
[M+HCOO]- 278.09686 166.3
[M+CH3COO]- 292.11251 161.5
[M+Na-2H]- 254.07333 155.5
[M]+ 233.09811 152.6
[M]- 233.09921 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.