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

72
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

literature stripe

Patent stripe

patents stripe