CID 2775132

1-butyl-4-ethynylbenzene

Structural Information

Molecular Formula
C12H14
SMILES
CCCCC1=CC=C(C=C1)C#C
InChI
InChI=1S/C12H14/c1-3-5-6-12-9-7-11(4-2)8-10-12/h2,7-10H,3,5-6H2,1H3
InChIKey
ZVWWYEHVIRMJIE-UHFFFAOYSA-N
Compound name
1-butyl-4-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

440
Patents

158.10954 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.116816 134.9
[M+Na]+ 181.098758 145.0
[M-H]- 157.102264 137.1
[M+NH4]+ 176.143363 153.9
[M+K]+ 197.072698 140.3
[M+H-H2O]+ 141.106800 123.6
[M+HCOO]- 203.107741 152.9
[M+CH3COO]- 217.123391 188.3
[M+Na-2H]- 179.084206 140.2
[M]+ 158.10899142 130.3
[M]- 158.11008858 130.3
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