CID 121232748

Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1r,2r,3r,4s)-rel-

Structural Information

Molecular Formula
C13H20O2
SMILES
CCOC(=O)[C@@H]1[C@@H]2C[C@H]([C@H]1C(C)C)C=C2
InChI
InChI=1S/C13H20O2/c1-4-15-13(14)12-10-6-5-9(7-10)11(12)8(2)3/h5-6,8-12H,4,7H2,1-3H3/t9-,10+,11-,12-/m1/s1
InChIKey
HJEFAEQTNTXLHL-WRWGMCAJSA-N
Compound name
ethyl (1R,2R,3R,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

291
Patents

208.14633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 152.8
[M+Na]+ 231.135548 159.5
[M-H]- 207.139054 155.7
[M+NH4]+ 226.180153 177.1
[M+K]+ 247.109488 157.9
[M+H-H2O]+ 191.143590 148.6
[M+HCOO]- 253.144531 172.7
[M+CH3COO]- 267.160181 189.6
[M+Na-2H]- 229.120996 152.3
[M]+ 208.14578142 154.9
[M]- 208.14687858 154.9
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.