CID 13604320

Dtxsid101134728

Structural Information

Molecular Formula
C17H12ClFN2O3
SMILES
CC(=O)OC1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F
InChI
InChI=1S/C17H12ClFN2O3/c1-9(22)24-17-16(23)20-14-7-6-10(18)8-12(14)15(21-17)11-4-2-3-5-13(11)19/h2-8,17H,1H3,(H,20,23)
InChIKey
ZQGZUOLMBIKREL-UHFFFAOYSA-N
Compound name
[7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

346.05206 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05934 172.0
[M+Na]+ 369.04128 182.3
[M-H]- 345.04478 176.2
[M+NH4]+ 364.08588 183.7
[M+K]+ 385.01522 180.9
[M+H-H2O]+ 329.04932 163.1
[M+HCOO]- 391.05026 184.1
[M+CH3COO]- 405.06591 182.3
[M+Na-2H]- 367.02673 174.7
[M]+ 346.05151 171.1
[M]- 346.05261 171.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe