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

literature stripe

Patent stripe

patents stripe