CID 137656356

Chembl4106223

Structural Information

Molecular Formula
C22H16FN5O2
SMILES
C1=CC(=CC(=C1)C2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC=[N+](C=C4)[O-])C5=CN=CN5O
InChI
InChI=1S/C22H16FN5O2/c23-18-6-2-5-17-20(18)21(24)26-22(17,15-7-9-27(29)10-8-15)16-4-1-3-14(11-16)19-12-25-13-28(19)30/h1-13,30H,(H2,24,26)
InChIKey
WKOVHMMLYRIXLP-UHFFFAOYSA-N
Compound name
7-fluoro-3-[3-(3-hydroxyimidazol-4-yl)phenyl]-3-(1-oxidopyridin-1-ium-4-yl)isoindol-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.1288 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.13608 191.1
[M+Na]+ 424.11802 200.5
[M-H]- 400.12152 197.9
[M+NH4]+ 419.16262 200.4
[M+K]+ 440.09196 187.4
[M+H-H2O]+ 384.12606 183.3
[M+HCOO]- 446.12700 208.2
[M+CH3COO]- 460.14265 211.8
[M+Na-2H]- 422.10347 194.8
[M]+ 401.12825 187.3
[M]- 401.12935 187.3
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

No patent data available for this compound.