CID 474612

Schembl7066669

Structural Information

Molecular Formula
C18H22N2O4S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CC2(CO)CO)SC3=CC=CC=C3
InChI
InChI=1S/C18H22N2O4S/c1-2-14-15(23)19-17(24)20(9-12-8-18(12,10-21)11-22)16(14)25-13-6-4-3-5-7-13/h3-7,12,21-22H,2,8-11H2,1H3,(H,19,23,24)
InChIKey
LWDSOIQHXSXNGM-UHFFFAOYSA-N
Compound name
1-[[2,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

362.13004 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13732 180.8
[M+Na]+ 385.11926 191.0
[M-H]- 361.12276 185.0
[M+NH4]+ 380.16386 187.1
[M+K]+ 401.09320 183.3
[M+H-H2O]+ 345.12730 173.6
[M+HCOO]- 407.12824 193.3
[M+CH3COO]- 421.14389 209.0
[M+Na-2H]- 383.10471 181.5
[M]+ 362.12949 186.7
[M]- 362.13059 186.7
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

patents stripe