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]+ 236.106996 156.8
[M+Na]+ 258.088938 167.9
[M-H]- 234.092444 159.1
[M+NH4]+ 253.133543 173.5
[M+K]+ 274.062878 161.4
[M+H-H2O]+ 218.096980 145.6
[M+HCOO]- 280.097921 169.3
[M+CH3COO]- 294.113571 166.6
[M+Na-2H]- 256.074386 163.3
[M]+ 235.09917142 148.1
[M]- 235.10026858 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.