CID 290237

3-chloro-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene

Structural Information

Molecular Formula
C11H11ClN2S
SMILES
CC1=NC2=C(C3=C(S2)CCCC3)C(=N1)Cl
InChI
InChI=1S/C11H11ClN2S/c1-6-13-10(12)9-7-4-2-3-5-8(7)15-11(9)14-6/h2-5H2,1H3
InChIKey
VBBUCJFANWYVMU-UHFFFAOYSA-N
Compound name
4-chloro-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

238.03314 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.04042 147.8
[M+Na]+ 261.02236 160.3
[M-H]- 237.02586 151.3
[M+NH4]+ 256.06696 169.1
[M+K]+ 276.99630 154.6
[M+H-H2O]+ 221.03040 142.2
[M+HCOO]- 283.03134 158.6
[M+CH3COO]- 297.04699 161.1
[M+Na-2H]- 259.00781 151.7
[M]+ 238.03259 152.1
[M]- 238.03369 152.1
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