CID 210050

20886-90-2

Structural Information

Molecular Formula
C15H21N3OS
SMILES
CCN(CC)CC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1
InChI
InChI=1S/C15H21N3OS/c1-3-18(4-2)9-12-16-14(19)13-10-7-5-6-8-11(10)20-15(13)17-12/h3-9H2,1-2H3,(H,16,17,19)
InChIKey
IQLKRIXPVZJLFY-UHFFFAOYSA-N
Compound name
2-(diethylaminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.14053 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.14781 165.2
[M+Na]+ 314.12975 174.0
[M-H]- 290.13325 168.1
[M+NH4]+ 309.17435 182.9
[M+K]+ 330.10369 169.1
[M+H-H2O]+ 274.13779 158.1
[M+HCOO]- 336.13873 179.6
[M+CH3COO]- 350.15438 176.3
[M+Na-2H]- 312.11520 167.6
[M]+ 291.13998 168.5
[M]- 291.14108 168.5
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

patents stripe