CID 3000366

I-hepu-sdm

Structural Information

Molecular Formula
C18H24N2O3S2
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=S)N2COCCO)C(C)C)C
InChI
InChI=1S/C18H24N2O3S2/c1-11(2)15-16(22)19-18(24)20(10-23-6-5-21)17(15)25-14-8-12(3)7-13(4)9-14/h7-9,11,21H,5-6,10H2,1-4H3,(H,19,22,24)
InChIKey
BFWDEZUKKBSUKN-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-propan-2-yl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

380.12283 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.13011 183.7
[M+Na]+ 403.11205 192.4
[M-H]- 379.11555 185.2
[M+NH4]+ 398.15665 193.1
[M+K]+ 419.08599 184.0
[M+H-H2O]+ 363.12009 176.0
[M+HCOO]- 425.12103 190.2
[M+CH3COO]- 439.13668 215.0
[M+Na-2H]- 401.09750 179.7
[M]+ 380.12228 188.9
[M]- 380.12338 188.9
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