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]+ 234.09134 157.1
[M+Na]+ 256.07328 169.0
[M-H]- 232.07678 159.7
[M+NH4]+ 251.11788 173.9
[M+K]+ 272.04722 162.6
[M+H-H2O]+ 216.08132 145.9
[M+HCOO]- 278.08226 170.8
[M+CH3COO]- 292.09791 167.3
[M+Na-2H]- 254.05873 164.3
[M]+ 233.08351 149.5
[M]- 233.08461 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.