CID 462604

Chembl120588

Structural Information

Molecular Formula
C18H21N5S
SMILES
CC(C)(C)C1=CC=C(C=C1)SC2=C(C=CC3=C2C(=NC(=N3)N)N)N
InChI
InChI=1S/C18H21N5S/c1-18(2,3)10-4-6-11(7-5-10)24-15-12(19)8-9-13-14(15)16(20)23-17(21)22-13/h4-9H,19H2,1-3H3,(H4,20,21,22,23)
InChIKey
WZKVRXYIRJKFNW-UHFFFAOYSA-N
Compound name
5-(4-tert-butylphenyl)sulfanylquinazoline-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.15176 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.159036 181.8
[M+Na]+ 362.140978 190.9
[M-H]- 338.144484 186.0
[M+NH4]+ 357.185583 193.5
[M+K]+ 378.114918 183.4
[M+H-H2O]+ 322.149020 173.2
[M+HCOO]- 384.149961 196.4
[M+CH3COO]- 398.165611 191.2
[M+Na-2H]- 360.126426 184.8
[M]+ 339.15121142 180.9
[M]- 339.15230858 180.9
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.