CID 3086944

Brn 5167086

Structural Information

Molecular Formula
C22H18ClFN2O4
SMILES
COC1=C(C(=O)N2C(C1)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F)C(=O)OC
InChI
InChI=1S/C22H18ClFN2O4/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/h3-9,13H,10-11H2,1-2H3
InChIKey
VJNZYPARQZFWDB-UHFFFAOYSA-N
Compound name
methyl 9-chloro-7-(2-fluorophenyl)-3-methoxy-1-oxo-4a,5-dihydro-4H-pyrido[1,2-a][1,4]benzodiazepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.0939 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.10118 196.1
[M+Na]+ 451.08312 206.5
[M-H]- 427.08662 202.1
[M+NH4]+ 446.12772 206.2
[M+K]+ 467.05706 205.4
[M+H-H2O]+ 411.09116 186.1
[M+HCOO]- 473.09210 206.2
[M+CH3COO]- 487.10775 205.2
[M+Na-2H]- 449.06857 197.2
[M]+ 428.09335 198.0
[M]- 428.09445 198.0
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.