CID 14115

Heptylbenzene

Structural Information

Molecular Formula
C13H20
SMILES
CCCCCCCC1=CC=CC=C1
InChI
InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3
InChIKey
LBNXAWYDQUGHGX-UHFFFAOYSA-N
Compound name
heptylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

11165
Patents

176.1565 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.16378 142.1
[M+Na]+ 199.14572 147.9
[M-H]- 175.14922 145.0
[M+NH4]+ 194.19032 162.4
[M+K]+ 215.11966 145.1
[M+H-H2O]+ 159.15376 136.0
[M+HCOO]- 221.15470 165.4
[M+CH3COO]- 235.17035 183.7
[M+Na-2H]- 197.13117 148.3
[M]+ 176.15595 143.5
[M]- 176.15705 143.5
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