CID 84532

Isopinocamphone

Structural Information

Molecular Formula
C10H16O
SMILES
C[C@H]1[C@@H]2C[C@@H](C2(C)C)CC1=O
InChI
InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m0/s1
InChIKey
MQPHVIPKLRXGDJ-RNJXMRFFSA-N
Compound name
(1S,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

7
References

295
Patents

152.12012 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.127396 142.3
[M+Na]+ 175.109338 149.3
[M-H]- 151.112844 142.3
[M+NH4]+ 170.153943 163.8
[M+K]+ 191.083278 150.1
[M+H-H2O]+ 135.117380 135.0
[M+HCOO]- 197.118321 155.9
[M+CH3COO]- 211.133971 187.1
[M+Na-2H]- 173.094786 151.1
[M]+ 152.11957142 153.9
[M]- 152.12066858 153.9
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