CID 91757805

1353016-70-2

Structural Information

Molecular Formula
C19H15NO3
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCC(=O)O
InChI
InChI=1S/C19H15NO3/c21-18(11-12-19(22)23)20-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)20/h1-8H,11-13H2,(H,22,23)
InChIKey
NDLOVDOICXITOK-UHFFFAOYSA-N
Compound name
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

368
Patents

305.1052 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.11248 167.8
[M+Na]+ 328.09442 172.1
[M-H]- 304.09792 168.8
[M+NH4]+ 323.13902 174.3
[M+K]+ 344.06836 170.8
[M+H-H2O]+ 288.10246 163.1
[M+HCOO]- 350.10340 174.5
[M+CH3COO]- 364.11905 171.2
[M+Na-2H]- 326.07987 167.1
[M]+ 305.10465 167.2
[M]- 305.10575 167.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe