CID 380727

Nsc666434

Structural Information

Molecular Formula
C18H18O4
SMILES
C=C1C2CC3C1C(C2CC3)OC(=O)C4=CC=CC=C4C(=O)O
InChI
InChI=1S/C18H18O4/c1-9-14-8-10-6-7-11(14)16(15(9)10)22-18(21)13-5-3-2-4-12(13)17(19)20/h2-5,10-11,14-16H,1,6-8H2,(H,19,20)
InChIKey
FVXIKFDJSKTCEW-UHFFFAOYSA-N
Compound name
2-[(9-methylidene-2-tricyclo[4.3.0.03,8]nonanyl)oxycarbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1205 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 167.0
[M+Na]+ 321.10972 170.6
[M-H]- 297.11322 166.8
[M+NH4]+ 316.15432 189.8
[M+K]+ 337.08366 166.8
[M+H-H2O]+ 281.11776 163.3
[M+HCOO]- 343.11870 176.5
[M+CH3COO]- 357.13435 176.1
[M+Na-2H]- 319.09517 168.8
[M]+ 298.11995 170.3
[M]- 298.12105 170.3
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.