CID 68856

Ethyl carfluzepate

Structural Information

Molecular Formula
C20H17ClFN3O4
SMILES
CCOC(=O)C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)C(=O)NC
InChI
InChI=1S/C20H17ClFN3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28)
InChIKey
PUJLIQLPZOZCOP-UHFFFAOYSA-N
Compound name
ethyl 7-chloro-5-(2-fluorophenyl)-1-(methylcarbamoyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

191
Patents

417.08917 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.09645 191.5
[M+Na]+ 440.07839 200.9
[M-H]- 416.08189 197.0
[M+NH4]+ 435.12299 201.0
[M+K]+ 456.05233 201.1
[M+H-H2O]+ 400.08643 181.6
[M+HCOO]- 462.08737 204.5
[M+CH3COO]- 476.10302 226.7
[M+Na-2H]- 438.06384 192.1
[M]+ 417.08862 193.1
[M]- 417.08972 193.1
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