CID 2113474

743445-03-6

Structural Information

Molecular Formula
C14H15ClN2O2S
SMILES
CC(=O)CN1C(=NC2=C(C1=O)C3=C(S2)CCCC3)CCl
InChI
InChI=1S/C14H15ClN2O2S/c1-8(18)7-17-11(6-15)16-13-12(14(17)19)9-4-2-3-5-10(9)20-13/h2-7H2,1H3
InChIKey
IBDXLMKQAFNDIH-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.0543 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.06158 167.0
[M+Na]+ 333.04352 178.6
[M-H]- 309.04702 170.4
[M+NH4]+ 328.08812 185.1
[M+K]+ 349.01746 172.6
[M+H-H2O]+ 293.05156 161.2
[M+HCOO]- 355.05250 176.4
[M+CH3COO]- 369.06815 178.8
[M+Na-2H]- 331.02897 168.0
[M]+ 310.05375 173.5
[M]- 310.05485 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

No patent data available for this compound.