CID 10864

Pentylbenzene

Structural Information

Molecular Formula
C11H16
SMILES
CCCCCC1=CC=CC=C1
InChI
InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3
InChIKey
PWATWSYOIIXYMA-UHFFFAOYSA-N
Compound name
pentylbenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

48
References

39094
Patents

148.1252 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.132476 132.7
[M+Na]+ 171.114418 139.4
[M-H]- 147.117924 136.0
[M+NH4]+ 166.159023 154.2
[M+K]+ 187.088358 137.1
[M+H-H2O]+ 131.122460 127.1
[M+HCOO]- 193.123401 156.7
[M+CH3COO]- 207.139051 177.7
[M+Na-2H]- 169.099866 140.1
[M]+ 148.12465142 133.4
[M]- 148.12574858 133.4
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