CID 15607334

Tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

Structural Information

Molecular Formula
C12H18O2
SMILES
CC(C)(C)OC(=O)C1CC2CC1C=C2
InChI
InChI=1S/C12H18O2/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3
InChIKey
BZBMBZJUNPMEBD-UHFFFAOYSA-N
Compound name
tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2396
Patents

194.13068 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 148.5
[M+Na]+ 217.119898 155.6
[M-H]- 193.123404 151.5
[M+NH4]+ 212.164503 173.5
[M+K]+ 233.093838 154.2
[M+H-H2O]+ 177.127940 145.0
[M+HCOO]- 239.128881 168.3
[M+CH3COO]- 253.144531 184.3
[M+Na-2H]- 215.105346 151.4
[M]+ 194.13013142 150.1
[M]- 194.13122858 150.1
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