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]+ 402.136076 191.1
[M+Na]+ 424.118018 200.5
[M-H]- 400.121524 197.9
[M+NH4]+ 419.162623 200.4
[M+K]+ 440.091958 187.4
[M+H-H2O]+ 384.126060 183.3
[M+HCOO]- 446.127001 208.2
[M+CH3COO]- 460.142651 211.8
[M+Na-2H]- 422.103466 194.8
[M]+ 401.12825142 187.3
[M]- 401.12934858 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.