CID 637501

1-ethynyl-4-(1-methylethyl)benzene

Structural Information

Molecular Formula
C11H12
SMILES
CC(C)C1=CC=C(C=C1)C#C
InChI
InChI=1S/C11H12/c1-4-10-5-7-11(8-6-10)9(2)3/h1,5-9H,2-3H3
InChIKey
CODCGGILXPHCLE-UHFFFAOYSA-N
Compound name
1-ethynyl-4-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

198
Patents

144.0939 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.10118 131.9
[M+Na]+ 167.08312 142.1
[M-H]- 143.08662 134.3
[M+NH4]+ 162.12772 151.3
[M+K]+ 183.05706 138.0
[M+H-H2O]+ 127.09116 120.8
[M+HCOO]- 189.09210 149.3
[M+CH3COO]- 203.10775 186.3
[M+Na-2H]- 165.06857 136.5
[M]+ 144.09335 126.4
[M]- 144.09445 126.4
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