CID 18460368

1080821-72-2

Structural Information

Molecular Formula
C14H11ClN4S
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N=C3Cl)C4=NC=CN=C4
InChI
InChI=1S/C14H11ClN4S/c15-12-11-8-3-1-2-4-10(8)20-14(11)19-13(18-12)9-7-16-5-6-17-9/h5-7H,1-4H2
InChIKey
GEPPWBCPYIBEHQ-UHFFFAOYSA-N
Compound name
4-chloro-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

302.0393 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.04658 164.0
[M+Na]+ 325.02852 176.7
[M-H]- 301.03202 167.7
[M+NH4]+ 320.07312 179.2
[M+K]+ 341.00246 169.3
[M+H-H2O]+ 285.03656 155.2
[M+HCOO]- 347.03750 172.6
[M+CH3COO]- 361.05315 175.3
[M+Na-2H]- 323.01397 168.2
[M]+ 302.03875 167.6
[M]- 302.03985 167.6
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