CID 11344503

1-phenylheptan-2-one

Structural Information

Molecular Formula
C13H18O
SMILES
CCCCCC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C13H18O/c1-2-3-5-10-13(14)11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3
InChIKey
TVCMOCBSBAVAJX-UHFFFAOYSA-N
Compound name
1-phenylheptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

190.13577 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.143046 144.7
[M+Na]+ 213.124988 150.5
[M-H]- 189.128494 147.7
[M+NH4]+ 208.169593 164.3
[M+K]+ 229.098928 148.0
[M+H-H2O]+ 173.133030 138.5
[M+HCOO]- 235.133971 167.4
[M+CH3COO]- 249.149621 185.5
[M+Na-2H]- 211.110436 149.6
[M]+ 190.13522142 146.2
[M]- 190.13631858 146.2
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