CID 3086945

112634-66-9

Structural Information

Molecular Formula
C22H16ClFN2O4
SMILES
COC1=C(C(=O)N2C(=C1)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F)C(=O)OC
InChI
InChI=1S/C22H16ClFN2O4/c1-29-18-10-13-11-25-20(14-5-3-4-6-16(14)24)15-9-12(23)7-8-17(15)26(13)21(27)19(18)22(28)30-2/h3-10H,11H2,1-2H3
InChIKey
FRGLJLIEIRXHHC-UHFFFAOYSA-N
Compound name
methyl 9-chloro-7-(2-fluorophenyl)-3-methoxy-1-oxo-5H-pyrido[1,2-a][1,4]benzodiazepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.07828 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.08556 195.3
[M+Na]+ 449.06750 207.7
[M-H]- 425.07100 202.2
[M+NH4]+ 444.11210 205.8
[M+K]+ 465.04144 206.5
[M+H-H2O]+ 409.07554 185.5
[M+HCOO]- 471.07648 208.2
[M+CH3COO]- 485.09213 205.5
[M+Na-2H]- 447.05295 198.2
[M]+ 426.07773 200.0
[M]- 426.07883 200.0
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

No patent data available for this compound.