CID 297178

Nsc670145

Structural Information

Molecular Formula
C15H16O4
SMILES
C1CC2CC1CC2OC(=O)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C15H16O4/c16-14(17)11-3-1-2-4-12(11)15(18)19-13-8-9-5-6-10(13)7-9/h1-4,9-10,13H,5-8H2,(H,16,17)
InChIKey
XRSXEGGBKPSOIZ-UHFFFAOYSA-N
Compound name
2-(2-bicyclo[2.2.1]heptanyloxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

260.10486 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11214 159.9
[M+Na]+ 283.09408 165.5
[M-H]- 259.09758 164.6
[M+NH4]+ 278.13868 180.7
[M+K]+ 299.06802 162.8
[M+H-H2O]+ 243.10212 154.9
[M+HCOO]- 305.10306 178.3
[M+CH3COO]- 319.11871 192.4
[M+Na-2H]- 281.07953 159.4
[M]+ 260.10431 159.3
[M]- 260.10541 159.3
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