CID 5054033

1-ethynyl-4-(2-methylpropyl)benzene

Structural Information

Molecular Formula
C12H14
SMILES
CC(C)CC1=CC=C(C=C1)C#C
InChI
InChI=1S/C12H14/c1-4-11-5-7-12(8-6-11)9-10(2)3/h1,5-8,10H,9H2,2-3H3
InChIKey
HKKHYMVLZLMRPQ-UHFFFAOYSA-N
Compound name
1-ethynyl-4-(2-methylpropyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

158.10954 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.11682 136.0
[M+Na]+ 181.09876 145.8
[M-H]- 157.10226 138.3
[M+NH4]+ 176.14336 154.9
[M+K]+ 197.07270 141.5
[M+H-H2O]+ 141.10680 124.7
[M+HCOO]- 203.10774 153.1
[M+CH3COO]- 217.12339 189.0
[M+Na-2H]- 179.08421 140.0
[M]+ 158.10899 130.8
[M]- 158.11009 130.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.