CID 137440

Benzene, (1-methylhexyl)-

Structural Information

Molecular Formula
C13H20
SMILES
CCCCCC(C)C1=CC=CC=C1
InChI
InChI=1S/C13H20/c1-3-4-6-9-12(2)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3
InChIKey
CAEGRAMHTMWFPP-UHFFFAOYSA-N
Compound name
heptan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

353
Patents

176.1565 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.16378 142.6
[M+Na]+ 199.14572 148.1
[M-H]- 175.14922 145.6
[M+NH4]+ 194.19032 162.9
[M+K]+ 215.11966 145.8
[M+H-H2O]+ 159.15376 136.6
[M+HCOO]- 221.15470 164.9
[M+CH3COO]- 235.17035 184.5
[M+Na-2H]- 197.13117 147.5
[M]+ 176.15595 143.4
[M]- 176.15705 143.4
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