CID 36817

34387-07-0

Structural Information

Molecular Formula
C18H18N2OS
SMILES
CC1=CC=C(C=C1)N2C(=NC3=C(C2=O)C4=C(S3)CCCC4)C
InChI
InChI=1S/C18H18N2OS/c1-11-7-9-13(10-8-11)20-12(2)19-17-16(18(20)21)14-5-3-4-6-15(14)22-17/h7-10H,3-6H2,1-2H3
InChIKey
YRWWUTIFTAESJM-UHFFFAOYSA-N
Compound name
2-methyl-3-(4-methylphenyl)-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

310.11398 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12126 171.2
[M+Na]+ 333.10320 183.2
[M-H]- 309.10670 178.1
[M+NH4]+ 328.14780 188.6
[M+K]+ 349.07714 176.5
[M+H-H2O]+ 293.11124 163.5
[M+HCOO]- 355.11218 186.1
[M+CH3COO]- 369.12783 183.3
[M+Na-2H]- 331.08865 173.0
[M]+ 310.11343 174.9
[M]- 310.11453 174.9
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.