CID 3086934

Brn 5134287

Structural Information

Molecular Formula
C18H16ClFN2O2
SMILES
COC(=O)CC1CN=C(C2=C(N1)C=CC(=C2)Cl)C3=CC=CC=C3F
InChI
InChI=1S/C18H16ClFN2O2/c1-24-17(23)9-12-10-21-18(13-4-2-3-5-15(13)20)14-8-11(19)6-7-16(14)22-12/h2-8,12,22H,9-10H2,1H3
InChIKey
VPKXYTSUPPXXKB-UHFFFAOYSA-N
Compound name
methyl 2-[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.08844 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.09572 173.9
[M+Na]+ 369.07766 186.5
[M+NH4]+ 364.12226 180.1
[M+K]+ 385.05160 180.3
[M-H]- 345.08116 175.5
[M+Na-2H]- 367.06311 180.2
[M]+ 346.08789 176.4
[M]- 346.08899 176.4
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.