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

29
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

patents stripe