CID 136435021

Dtxsid401131797

Structural Information

Molecular Formula
C19H15ClFN3O3
SMILES
CCOC(=O)C(=NO)C1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CC=C3F
InChI
InChI=1S/C19H15ClFN3O3/c1-2-27-19(25)18(24-26)16-10-22-17(12-5-3-4-6-14(12)21)13-9-11(20)7-8-15(13)23-16/h3-9,26H,2,10H2,1H3
InChIKey
RJPUXBBFXMYRFL-UHFFFAOYSA-N
Compound name
ethyl 2-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

387.07858 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.08586 183.9
[M+Na]+ 410.06780 192.9
[M-H]- 386.07130 189.1
[M+NH4]+ 405.11240 194.2
[M+K]+ 426.04174 192.5
[M+H-H2O]+ 370.07584 173.9
[M+HCOO]- 432.07678 198.2
[M+CH3COO]- 446.09243 220.3
[M+Na-2H]- 408.05325 187.1
[M]+ 387.07803 185.2
[M]- 387.07913 185.2
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