CID 35881

Brn 1469717

Structural Information

Molecular Formula
C16H13NO
SMILES
C#CC1(C2=C(CCC3=CC=CC=C31)N=CC=C2)O
InChI
InChI=1S/C16H13NO/c1-2-16(18)13-7-4-3-6-12(13)9-10-15-14(16)8-5-11-17-15/h1,3-8,11,18H,9-10H2
InChIKey
CDBZVPAISMFCEH-UHFFFAOYSA-N
Compound name
2-ethynyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.09972 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.10700 153.0
[M+Na]+ 258.08894 165.4
[M+NH4]+ 253.13354 159.4
[M+K]+ 274.06288 154.6
[M-H]- 234.09244 148.4
[M+Na-2H]- 256.07439 157.8
[M]+ 235.09917 153.0
[M]- 235.10027 153.0
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.