CID 1891848

618427-85-3

Structural Information

Molecular Formula
C21H22N2O3S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)OC)SC4=C2CCCC4
InChI
InChI=1S/C21H22N2O3S2/c1-3-23-20(25)18-15-6-4-5-7-17(15)28-19(18)22-21(23)27-12-16(24)13-8-10-14(26-2)11-9-13/h8-11H,3-7,12H2,1-2H3
InChIKey
ZNJQUZMZXPKZBR-UHFFFAOYSA-N
Compound name
3-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-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

414.10718 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.11446 194.4
[M+Na]+ 437.09640 204.2
[M-H]- 413.09990 200.1
[M+NH4]+ 432.14100 207.3
[M+K]+ 453.07034 197.4
[M+H-H2O]+ 397.10444 187.2
[M+HCOO]- 459.10538 202.6
[M+CH3COO]- 473.12103 203.7
[M+Na-2H]- 435.08185 193.6
[M]+ 414.10663 201.7
[M]- 414.10773 201.7
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.