CID 474593

Schembl7071340

Structural Information

Molecular Formula
C21H26N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CCC(C2)CO)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H26N2O3S/c1-4-18-19(25)22-21(26)23(11-15-5-6-16(10-15)12-24)20(18)27-17-8-13(2)7-14(3)9-17/h5,7-9,16,24H,4,6,10-12H2,1-3H3,(H,22,25,26)
InChIKey
VOUAZPOYEFSAAL-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(hydroxymethyl)cyclopenten-1-yl]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

386.1664 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.17368 192.6
[M+Na]+ 409.15562 202.1
[M-H]- 385.15912 198.2
[M+NH4]+ 404.20022 203.4
[M+K]+ 425.12956 194.3
[M+H-H2O]+ 369.16366 184.4
[M+HCOO]- 431.16460 205.6
[M+CH3COO]- 445.18025 216.3
[M+Na-2H]- 407.14107 187.4
[M]+ 386.16585 196.3
[M]- 386.16695 196.3
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