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
2
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]+ 239.12779 157.3
[M+Na]+ 261.10973 163.5
[M-H]- 237.11323 158.7
[M+NH4]+ 256.15433 179.4
[M+K]+ 277.08367 161.6
[M+H-H2O]+ 221.11777 153.2
[M+HCOO]- 283.11871 176.2
[M+CH3COO]- 297.13436 190.3
[M+Na-2H]- 259.09518 156.7
[M]+ 238.11996 159.8
[M]- 238.12106 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

No patent data available for this compound.