CID 6458152

3-(1h-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

Molecular Formula
C12H12N6OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=CN(C3=O)CC4=NNN=N4
InChI
InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
InChIKey
QSBQXAOOVSQABJ-UHFFFAOYSA-N
Compound name
3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

288.0793 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08658 162.8
[M+Na]+ 311.06852 175.7
[M-H]- 287.07202 164.0
[M+NH4]+ 306.11312 176.4
[M+K]+ 327.04246 169.4
[M+H-H2O]+ 271.07656 154.5
[M+HCOO]- 333.07750 174.2
[M+CH3COO]- 347.09315 173.6
[M+Na-2H]- 309.05397 164.5
[M]+ 288.07875 165.1
[M]- 288.07985 165.1
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