CID 13242

1-heptenylbenzene

Structural Information

Molecular Formula
C13H18
SMILES
CCCCCC=CC1=CC=CC=C1
InChI
InChI=1S/C13H18/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6-12H,2-5H2,1H3
InChIKey
PNLSTDKQAPNMDU-UHFFFAOYSA-N
Compound name
hept-1-enylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

842
Patents

174.14085 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.148126 140.9
[M+Na]+ 197.130068 147.0
[M-H]- 173.133574 143.8
[M+NH4]+ 192.174673 161.3
[M+K]+ 213.104008 143.6
[M+H-H2O]+ 157.138110 134.9
[M+HCOO]- 219.139051 164.4
[M+CH3COO]- 233.154701 182.1
[M+Na-2H]- 195.115516 147.1
[M]+ 174.14030142 141.5
[M]- 174.14139858 141.5
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