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]+ 311.132476 171.4
[M+Na]+ 333.114418 180.3
[M-H]- 309.117924 175.8
[M+NH4]+ 328.159023 184.4
[M+K]+ 349.088358 173.2
[M+H-H2O]+ 293.122460 162.6
[M+HCOO]- 355.123401 186.6
[M+CH3COO]- 369.139051 181.6
[M+Na-2H]- 331.099866 174.0
[M]+ 310.12465142 171.3
[M]- 310.12574858 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.