CID 3086935

Brn 5121062

Structural Information

Molecular Formula
C17H14ClFN2O2
SMILES
C1C(NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(=O)O
InChI
InChI=1S/C17H14ClFN2O2/c18-10-5-6-15-13(7-10)17(12-3-1-2-4-14(12)19)20-9-11(21-15)8-16(22)23/h1-7,11,21H,8-9H2,(H,22,23)
InChIKey
PAJQVVXVZXYELM-UHFFFAOYSA-N
Compound name
2-[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.07278 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08006 169.4
[M+Na]+ 355.06200 181.7
[M+NH4]+ 350.10660 175.5
[M+K]+ 371.03594 176.1
[M-H]- 331.06550 170.6
[M+Na-2H]- 353.04745 175.5
[M]+ 332.07223 171.7
[M]- 332.07333 171.7
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.