CID 3328477

4-dibenzo(a,d)cyclohepten-5-ylidene-butyric acid

Structural Information

Molecular Formula
C19H16O2
SMILES
C1=CC=C2C(=C1)C=CC3=CC=CC=C3C2=CCCC(=O)O
InChI
InChI=1S/C19H16O2/c20-19(21)11-5-10-18-16-8-3-1-6-14(16)12-13-15-7-2-4-9-17(15)18/h1-4,6-10,12-13H,5,11H2,(H,20,21)
InChIKey
CXTKNVKPFXCRCG-UHFFFAOYSA-N
Compound name
4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

276.11502 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.12230 161.7
[M+Na]+ 299.10424 168.2
[M-H]- 275.10774 167.0
[M+NH4]+ 294.14884 178.4
[M+K]+ 315.07818 166.6
[M+H-H2O]+ 259.11228 157.3
[M+HCOO]- 321.11322 180.5
[M+CH3COO]- 335.12887 172.8
[M+Na-2H]- 297.08969 167.6
[M]+ 276.11447 159.4
[M]- 276.11557 159.4
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

patents stripe