CID 3088554

118201-39-1

Structural Information

Molecular Formula
C14H14F2N2O3S
SMILES
CC1=C(C(NC(=O)N1)C2=CC=CC=C2SC(F)F)C(=O)OC
InChI
InChI=1S/C14H14F2N2O3S/c1-7-10(12(19)21-2)11(18-14(20)17-7)8-5-3-4-6-9(8)22-13(15)16/h3-6,11,13H,1-2H3,(H2,17,18,20)
InChIKey
MTBJOORKGGSVKR-UHFFFAOYSA-N
Compound name
methyl 4-[2-(difluoromethylsulfanyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

328.0693 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07658 170.2
[M+Na]+ 351.05852 177.3
[M-H]- 327.06202 168.8
[M+NH4]+ 346.10312 180.6
[M+K]+ 367.03246 171.4
[M+H-H2O]+ 311.06656 160.7
[M+HCOO]- 373.06750 177.7
[M+CH3COO]- 387.08315 202.6
[M+Na-2H]- 349.04397 166.7
[M]+ 328.06875 167.1
[M]- 328.06985 167.1
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