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
3
Annotation Hits

0
References

179
Patents

417.08917 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.096446 191.5
[M+Na]+ 440.078388 200.9
[M-H]- 416.081894 197.0
[M+NH4]+ 435.122993 201.0
[M+K]+ 456.052328 201.1
[M+H-H2O]+ 400.086430 181.6
[M+HCOO]- 462.087371 204.5
[M+CH3COO]- 476.103021 226.7
[M+Na-2H]- 438.063836 192.1
[M]+ 417.08862142 193.1
[M]- 417.08971858 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