CID 2775131

1-ethynyl-4-pentylbenzene

Structural Information

Molecular Formula
C13H16
SMILES
CCCCCC1=CC=C(C=C1)C#C
InChI
InChI=1S/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3
InChIKey
APGNXGIUUTWIRE-UHFFFAOYSA-N
Compound name
1-ethynyl-4-pentylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

604
Patents

172.1252 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.13248 138.9
[M+Na]+ 195.11442 148.6
[M-H]- 171.11792 141.0
[M+NH4]+ 190.15902 157.4
[M+K]+ 211.08836 143.7
[M+H-H2O]+ 155.12246 127.4
[M+HCOO]- 217.12340 156.7
[M+CH3COO]- 231.13905 191.0
[M+Na-2H]- 193.09987 143.7
[M]+ 172.12465 134.7
[M]- 172.12575 134.7
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