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 174.3
[M+Na]+ 369.07766 183.2
[M-H]- 345.08116 177.8
[M+NH4]+ 364.12226 185.9
[M+K]+ 385.05160 181.2
[M+H-H2O]+ 329.08570 165.1
[M+HCOO]- 391.08664 185.7
[M+CH3COO]- 405.10229 183.9
[M+Na-2H]- 367.06311 177.1
[M]+ 346.08789 172.6
[M]- 346.08899 172.6
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.