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 170.0
[M+Na]+ 355.06200 178.9
[M-H]- 331.06550 172.4
[M+NH4]+ 350.10660 181.4
[M+K]+ 371.03594 176.4
[M+H-H2O]+ 315.07004 161.3
[M+HCOO]- 377.07098 180.3
[M+CH3COO]- 391.08663 179.4
[M+Na-2H]- 353.04745 172.9
[M]+ 332.07223 166.4
[M]- 332.07333 166.4
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.