CID 453701

3'-fhept

Structural Information

Molecular Formula
C14H15FN2O4S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC(=C2)F
InChI
InChI=1S/C14H15FN2O4S/c1-9-12(19)16-14(20)17(8-21-6-5-18)13(9)22-11-4-2-3-10(15)7-11/h2-4,7,18H,5-6,8H2,1H3,(H,16,19,20)
InChIKey
DROKKNCXSIVRJW-UHFFFAOYSA-N
Compound name
6-(3-fluorophenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

326.07367 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.08095 169.7
[M+Na]+ 349.06289 180.0
[M-H]- 325.06639 170.7
[M+NH4]+ 344.10749 180.7
[M+K]+ 365.03683 173.5
[M+H-H2O]+ 309.07093 160.6
[M+HCOO]- 371.07187 183.3
[M+CH3COO]- 385.08752 201.7
[M+Na-2H]- 347.04834 169.9
[M]+ 326.07312 173.3
[M]- 326.07422 173.3
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

No patent data available for this compound.