CID 492840

Schembl6636390

Structural Information

Molecular Formula
C14H15ClN4S
SMILES
CC(C1=NC=CC(=C1)C(=C)C)SC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C14H15ClN4S/c1-8(2)10-4-5-17-11(6-10)9(3)20-14-18-12(15)7-13(16)19-14/h4-7,9H,1H2,2-3H3,(H2,16,18,19)
InChIKey
LMZZCMBZXMBHRT-UHFFFAOYSA-N
Compound name
6-chloro-2-[1-(4-prop-1-en-2-ylpyridin-2-yl)ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

306.0706 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07788 167.0
[M+Na]+ 329.05982 176.3
[M-H]- 305.06332 169.7
[M+NH4]+ 324.10442 179.0
[M+K]+ 345.03376 169.1
[M+H-H2O]+ 289.06786 158.7
[M+HCOO]- 351.06880 176.2
[M+CH3COO]- 365.08445 206.0
[M+Na-2H]- 327.04527 167.1
[M]+ 306.07005 169.3
[M]- 306.07115 169.3
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