CID 106868

1,3,3-trimethylbicyclo(2.2.1)hept-2-yl isobutyrate

Structural Information

Molecular Formula
C14H24O2
SMILES
CC(C)C(=O)OC1C(C2CCC1(C2)C)(C)C
InChI
InChI=1S/C14H24O2/c1-9(2)11(15)16-12-13(3,4)10-6-7-14(12,5)8-10/h9-10,12H,6-8H2,1-5H3
InChIKey
GNEDPOFWFUPIPQ-UHFFFAOYSA-N
Compound name
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

224.17763 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.18491 155.9
[M+Na]+ 247.16685 163.2
[M-H]- 223.17035 158.8
[M+NH4]+ 242.21145 183.6
[M+K]+ 263.14079 161.3
[M+H-H2O]+ 207.17489 153.4
[M+HCOO]- 269.17583 173.9
[M+CH3COO]- 283.19148 192.3
[M+Na-2H]- 245.15230 156.6
[M]+ 224.17708 157.6
[M]- 224.17818 157.6
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