CID 3830563

1643-43-2

Structural Information

Molecular Formula
C17H14O2
SMILES
C1=CC=C2C(C3=CC=CC=C3C=CC2=C1)CC(=O)O
InChI
InChI=1S/C17H14O2/c18-17(19)11-16-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)16/h1-10,16H,11H2,(H,18,19)
InChIKey
JGDQIBDRPQXSJO-UHFFFAOYSA-N
Compound name
2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

20
Patents

250.09938 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.106656 153.3
[M+Na]+ 273.088598 160.3
[M-H]- 249.092104 158.9
[M+NH4]+ 268.133203 171.0
[M+K]+ 289.062538 159.7
[M+H-H2O]+ 233.096640 149.3
[M+HCOO]- 295.097581 172.6
[M+CH3COO]- 309.113231 165.2
[M+Na-2H]- 271.074046 160.3
[M]+ 250.09883142 151.1
[M]- 250.09992858 151.1
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