CID 22172297

Schembl5836802

Structural Information

Molecular Formula
C13H18O4
SMILES
CCCCOC(=O)C1C2CC(C1C(=O)O)C=C2
InChI
InChI=1S/C13H18O4/c1-2-3-6-17-13(16)11-9-5-4-8(7-9)10(11)12(14)15/h4-5,8-11H,2-3,6-7H2,1H3,(H,14,15)
InChIKey
QGFPYAFSDKBVGL-UHFFFAOYSA-N
Compound name
3-butoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

238.12051 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.127786 157.3
[M+Na]+ 261.109728 163.5
[M-H]- 237.113234 158.7
[M+NH4]+ 256.154333 179.4
[M+K]+ 277.083668 161.6
[M+H-H2O]+ 221.117770 153.2
[M+HCOO]- 283.118711 176.2
[M+CH3COO]- 297.134361 190.3
[M+Na-2H]- 259.095176 156.7
[M]+ 238.11996142 159.8
[M]- 238.12105858 159.8
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