CID 2878894

121112-80-9

Structural Information

Molecular Formula
C15H16F2N2O3S
SMILES
CCOC(=O)C1=C(NC(=S)NC1C2=CC=CC=C2OC(F)F)C
InChI
InChI=1S/C15H16F2N2O3S/c1-3-21-13(20)11-8(2)18-15(23)19-12(11)9-6-4-5-7-10(9)22-14(16)17/h4-7,12,14H,3H2,1-2H3,(H2,18,19,23)
InChIKey
KOUYCXKLICMXNB-UHFFFAOYSA-N
Compound name
ethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.08496 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.09224 174.5
[M+Na]+ 365.07418 181.2
[M-H]- 341.07768 172.9
[M+NH4]+ 360.11878 184.3
[M+K]+ 381.04812 175.0
[M+H-H2O]+ 325.08222 164.8
[M+HCOO]- 387.08316 181.7
[M+CH3COO]- 401.09881 205.6
[M+Na-2H]- 363.05963 170.5
[M]+ 342.08441 171.7
[M]- 342.08551 171.7
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

No patent data available for this compound.