CID 564254

5-methylheptylbenzene

Structural Information

Molecular Formula
C14H22
SMILES
CCC(C)CCCCC1=CC=CC=C1
InChI
InChI=1S/C14H22/c1-3-13(2)9-7-8-12-14-10-5-4-6-11-14/h4-6,10-11,13H,3,7-9,12H2,1-2H3
InChIKey
UPVOVYXEOKLFQE-UHFFFAOYSA-N
Compound name
5-methylheptylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

190.17215 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.179426 147.3
[M+Na]+ 213.161368 152.4
[M-H]- 189.164874 150.1
[M+NH4]+ 208.205973 167.0
[M+K]+ 229.135308 149.8
[M+H-H2O]+ 173.169410 141.1
[M+HCOO]- 235.170351 169.2
[M+CH3COO]- 249.186001 187.5
[M+Na-2H]- 211.146816 151.7
[M]+ 190.17160142 148.4
[M]- 190.17269858 148.4
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