CID 214747

5-ethynyl-5h-benzo[4,5]cyclohepta[1,2-b]pyridin-5-ol

Structural Information

Molecular Formula
C16H11NO
SMILES
C#CC1(C2=C(C=CC3=CC=CC=C31)N=CC=C2)O
InChI
InChI=1S/C16H11NO/c1-2-16(18)13-7-4-3-6-12(13)9-10-15-14(16)8-5-11-17-15/h1,3-11,18H
InChIKey
HOWPFSRCISEIJK-UHFFFAOYSA-N
Compound name
2-ethynyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.08406 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.091336 157.1
[M+Na]+ 256.073278 169.0
[M-H]- 232.076784 159.7
[M+NH4]+ 251.117883 173.9
[M+K]+ 272.047218 162.6
[M+H-H2O]+ 216.081320 145.9
[M+HCOO]- 278.082261 170.8
[M+CH3COO]- 292.097911 167.3
[M+Na-2H]- 254.058726 164.3
[M]+ 233.08351142 149.5
[M]- 233.08460858 149.5
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.