CID 6433098

Fadolmidine

Structural Information

Molecular Formula
C13H14N2O
SMILES
C1CC2=C(C1CC3=CN=CN3)C=C(C=C2)O
InChI
InChI=1S/C13H14N2O/c16-12-4-3-9-1-2-10(13(9)6-12)5-11-7-14-8-15-11/h3-4,6-8,10,16H,1-2,5H2,(H,14,15)
InChIKey
VTZPAJGVRWKMAG-UHFFFAOYSA-N
Compound name
3-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

727
Patents

214.11061 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.11789 147.5
[M+Na]+ 237.09983 155.8
[M-H]- 213.10333 150.4
[M+NH4]+ 232.14443 166.8
[M+K]+ 253.07377 150.8
[M+H-H2O]+ 197.10787 140.4
[M+HCOO]- 259.10881 167.0
[M+CH3COO]- 273.12446 159.6
[M+Na-2H]- 235.08528 150.3
[M]+ 214.11006 145.0
[M]- 214.11116 145.0
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

patents stripe