CID 470524

Chembl124644

Structural Information

Molecular Formula
C15H18ClN3S
SMILES
CC(C)(C)C1=CC=C(C=C1)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C15H18ClN3S/c1-15(2,3)11-6-4-10(5-7-11)9-20-14-18-12(16)8-13(17)19-14/h4-8H,9H2,1-3H3,(H2,17,18,19)
InChIKey
QMJAZRGQAFDFIW-UHFFFAOYSA-N
Compound name
2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

307.091 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09828 170.8
[M+Na]+ 330.08022 180.3
[M-H]- 306.08372 174.8
[M+NH4]+ 325.12482 184.5
[M+K]+ 346.05416 173.2
[M+H-H2O]+ 290.08826 163.1
[M+HCOO]- 352.08920 181.2
[M+CH3COO]- 366.10485 205.0
[M+Na-2H]- 328.06567 172.8
[M]+ 307.09045 174.1
[M]- 307.09155 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.