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 156.8
[M+Na]+ 258.08894 167.9
[M-H]- 234.09244 159.1
[M+NH4]+ 253.13354 173.5
[M+K]+ 274.06288 161.4
[M+H-H2O]+ 218.09698 145.6
[M+HCOO]- 280.09792 169.3
[M+CH3COO]- 294.11357 166.6
[M+Na-2H]- 256.07439 163.3
[M]+ 235.09917 148.1
[M]- 235.10027 148.1
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.