CID 475173

2-[(5-methyl-2,4-dioxo-6-phenylsulfanyl-pyrimidin-1-yl)methoxy]ethyl cyclohexanecarboxylate

Structural Information

Molecular Formula
C21H26N2O5S
SMILES
CC1=C(N(C(=O)NC1=O)COCCOC(=O)C2CCCCC2)SC3=CC=CC=C3
InChI
InChI=1S/C21H26N2O5S/c1-15-18(24)22-21(26)23(19(15)29-17-10-6-3-7-11-17)14-27-12-13-28-20(25)16-8-4-2-5-9-16/h3,6-7,10-11,16H,2,4-5,8-9,12-14H2,1H3,(H,22,24,26)
InChIKey
DAFGVVODGKRERE-UHFFFAOYSA-N
Compound name
2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl cyclohexanecarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.15625 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.16353 197.5
[M+Na]+ 441.14547 202.1
[M-H]- 417.14897 202.1
[M+NH4]+ 436.19007 204.1
[M+K]+ 457.11941 196.5
[M+H-H2O]+ 401.15351 187.0
[M+HCOO]- 463.15445 207.8
[M+CH3COO]- 477.17010 219.7
[M+Na-2H]- 439.13092 195.2
[M]+ 418.15570 199.2
[M]- 418.15680 199.2
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.