CID 424437

13426-97-6

Structural Information

Molecular Formula
C16H17N2O
SMILES
C1=CC=C2C(=C1)C(=CN2)CC[N+]3=CC=CC(=C3)CO
InChI
InChI=1S/C16H17N2O/c19-12-13-4-3-8-18(11-13)9-7-14-10-17-16-6-2-1-5-15(14)16/h1-6,8,10-11,17,19H,7,9,12H2/q+1
InChIKey
HWWVGSUELIMHKG-UHFFFAOYSA-N
Compound name
[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.1341 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.14138 159.9
[M+Na]+ 276.12332 168.7
[M-H]- 252.12682 163.0
[M+NH4]+ 271.16792 175.5
[M+K]+ 292.09726 156.6
[M+H-H2O]+ 236.13136 154.3
[M+HCOO]- 298.13230 179.8
[M+CH3COO]- 312.14795 183.3
[M+Na-2H]- 274.10877 168.2
[M]+ 253.13355 159.0
[M]- 253.13465 159.0
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.