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

14
Patents

333.10666 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11394 175.4
[M+Na]+ 356.09588 182.1
[M-H]- 332.09938 180.9
[M+NH4]+ 351.14048 187.1
[M+K]+ 372.06982 174.1
[M+H-H2O]+ 316.10392 166.1
[M+HCOO]- 378.10486 184.0
[M+CH3COO]- 392.12051 184.4
[M+Na-2H]- 354.08133 175.7
[M]+ 333.10611 173.5
[M]- 333.10721 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