CID 170232

39637-74-6

Structural Information

Molecular Formula
C10H13ClO3
SMILES
C[C@@]12CC[C@@](C1(C)C)(OC2=O)C(=O)Cl
InChI
InChI=1S/C10H13ClO3/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3/t9-,10+/m0/s1
InChIKey
PAXWODJTHKJQDZ-VHSXEESVSA-N
Compound name
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

355
Patents

216.05533 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.06261 141.1
[M+Na]+ 239.04455 150.3
[M+NH4]+ 234.08915 153.6
[M+K]+ 255.01849 143.9
[M-H]- 215.04805 141.4
[M+Na-2H]- 237.03000 145.8
[M]+ 216.05478 143.1
[M]- 216.05588 143.1
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