CID 462582

Chembl124304

Structural Information

Molecular Formula
C17H18N4S
SMILES
CC(C)C1=CC=C(C=C1)SC2=CC=CC3=C2C(=NC(=N3)N)N
InChI
InChI=1S/C17H18N4S/c1-10(2)11-6-8-12(9-7-11)22-14-5-3-4-13-15(14)16(18)21-17(19)20-13/h3-10H,1-2H3,(H4,18,19,20,21)
InChIKey
YTDGVNHOHLEJNG-UHFFFAOYSA-N
Compound name
5-(4-propan-2-ylphenyl)sulfanylquinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.1252 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13248 171.4
[M+Na]+ 333.11442 180.3
[M-H]- 309.11792 175.8
[M+NH4]+ 328.15902 184.4
[M+K]+ 349.08836 173.2
[M+H-H2O]+ 293.12246 162.6
[M+HCOO]- 355.12340 186.6
[M+CH3COO]- 369.13905 181.6
[M+Na-2H]- 331.09987 174.0
[M]+ 310.12465 171.3
[M]- 310.12575 171.3
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

No patent data available for this compound.