CID 3074582

159831-77-3

Structural Information

Molecular Formula
C16H9ClFN3O2
SMILES
C1=CC=C(C=C1)C=NC2=C(N=NC3=CC(=C(C=C32)F)Cl)C(=O)O
InChI
InChI=1S/C16H9ClFN3O2/c17-11-7-13-10(6-12(11)18)14(15(16(22)23)21-20-13)19-8-9-4-2-1-3-5-9/h1-8H,(H,22,23)
InChIKey
TVXJHWQSLDWOGS-UHFFFAOYSA-N
Compound name
4-(benzylideneamino)-7-chloro-6-fluorocinnoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

329.03674 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.04402 171.2
[M+Na]+ 352.02596 182.1
[M-H]- 328.02946 175.3
[M+NH4]+ 347.07056 184.0
[M+K]+ 367.99990 175.0
[M+H-H2O]+ 312.03400 161.2
[M+HCOO]- 374.03494 187.0
[M+CH3COO]- 388.05059 182.2
[M+Na-2H]- 350.01141 176.8
[M]+ 329.03619 173.6
[M]- 329.03729 173.6
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

patents stripe