CID 132512026

Cl-55

Structural Information

Molecular Formula
C19H17F2N3O4S
SMILES
CCOC1=C(C=CC(=C1)CN2C(=O)CSC(=N2)C(=O)NC3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C19H17F2N3O4S/c1-2-28-16-7-11(3-6-15(16)25)9-24-17(26)10-29-19(23-24)18(27)22-14-5-4-12(20)8-13(14)21/h3-8,25H,2,9-10H2,1H3,(H,22,27)
InChIKey
DAKWAZGLXWXDBB-UHFFFAOYSA-N
Compound name
N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

421.0908 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.09808 194.8
[M+Na]+ 444.08002 202.3
[M-H]- 420.08352 198.1
[M+NH4]+ 439.12462 201.5
[M+K]+ 460.05396 195.7
[M+H-H2O]+ 404.08806 182.9
[M+HCOO]- 466.08900 205.7
[M+CH3COO]- 480.10465 224.9
[M+Na-2H]- 442.06547 192.5
[M]+ 421.09025 194.8
[M]- 421.09135 194.8
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.