CID 5127352

92013-10-0

Structural Information

Molecular Formula
C12H14O
SMILES
CCCC1CC2=CC=CC=C2C1=O
InChI
InChI=1S/C12H14O/c1-2-5-10-8-9-6-3-4-7-11(9)12(10)13/h3-4,6-7,10H,2,5,8H2,1H3
InChIKey
BHZFSMHRFRREQN-UHFFFAOYSA-N
Compound name
2-propyl-2,3-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

174.10446 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.111736 137.2
[M+Na]+ 197.093678 145.9
[M-H]- 173.097184 141.9
[M+NH4]+ 192.138283 160.8
[M+K]+ 213.067618 142.7
[M+H-H2O]+ 157.101720 132.1
[M+HCOO]- 219.102661 160.4
[M+CH3COO]- 233.118311 181.5
[M+Na-2H]- 195.079126 142.2
[M]+ 174.10391142 137.7
[M]- 174.10500858 137.7
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