CID 21060191

1211533-39-9

Structural Information

Molecular Formula
C12H14O
SMILES
CC(C)(C)OC1=CC=CC(=C1)C#C
InChI
InChI=1S/C12H14O/c1-5-10-7-6-8-11(9-10)13-12(2,3)4/h1,6-9H,2-4H3
InChIKey
IGQALCUAHMIXGF-UHFFFAOYSA-N
Compound name
1-ethynyl-3-[(2-methylpropan-2-yl)oxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

174.10446 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.11174 141.4
[M+Na]+ 197.09368 151.7
[M-H]- 173.09718 143.9
[M+NH4]+ 192.13828 159.9
[M+K]+ 213.06762 148.1
[M+H-H2O]+ 157.10172 130.4
[M+HCOO]- 219.10266 158.2
[M+CH3COO]- 233.11831 189.7
[M+Na-2H]- 195.07913 146.8
[M]+ 174.10391 137.5
[M]- 174.10501 137.5
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