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]+ 340.15904 181.8
[M+Na]+ 362.14098 190.9
[M-H]- 338.14448 186.0
[M+NH4]+ 357.18558 193.5
[M+K]+ 378.11492 183.4
[M+H-H2O]+ 322.14902 173.2
[M+HCOO]- 384.14996 196.4
[M+CH3COO]- 398.16561 191.2
[M+Na-2H]- 360.12643 184.8
[M]+ 339.15121 180.9
[M]- 339.15231 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.