CID 637500

1-ethynyl-3-(propan-2-yl)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

144.0939 Da
Monoisotopic Mass

3.3
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

No literature data available for this compound.

Patent stripe

patents stripe