CID 97618763

1707586-69-3

Structural Information

Molecular Formula
C12H16O
SMILES
C1C(CC1CO)CC2=CC=CC=C2
InChI
InChI=1S/C12H16O/c13-9-12-7-11(8-12)6-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2
InChIKey
SIBCXWFKMLOSKE-UHFFFAOYSA-N
Compound name
(3-benzylcyclobutyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.12012 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 135.3
[M+Na]+ 199.10934 140.6
[M-H]- 175.11284 140.3
[M+NH4]+ 194.15394 148.5
[M+K]+ 215.08328 140.7
[M+H-H2O]+ 159.11738 124.4
[M+HCOO]- 221.11832 156.0
[M+CH3COO]- 235.13397 182.5
[M+Na-2H]- 197.09479 140.7
[M]+ 176.11957 142.1
[M]- 176.12067 142.1
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.