CID 492767

Schembl6642480

Structural Information

Molecular Formula
C17H20ClN3S
SMILES
C1CCC(CC1)C2=C(N=C(N=C2Cl)SCC3=CC=CC=C3)N
InChI
InChI=1S/C17H20ClN3S/c18-15-14(13-9-5-2-6-10-13)16(19)21-17(20-15)22-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,19,20,21)
InChIKey
GWVZTHHWOCCVOY-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-6-chloro-5-cyclohexylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

333.10666 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.113936 175.4
[M+Na]+ 356.095878 182.1
[M-H]- 332.099384 180.9
[M+NH4]+ 351.140483 187.1
[M+K]+ 372.069818 174.1
[M+H-H2O]+ 316.103920 166.1
[M+HCOO]- 378.104861 184.0
[M+CH3COO]- 392.120511 184.4
[M+Na-2H]- 354.081326 175.7
[M]+ 333.10611142 173.5
[M]- 333.10720858 173.5
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

patents stripe