CID 2757302

772-38-3

Structural Information

Molecular Formula
C12H14
SMILES
CC(C)(C)C1=CC=C(C=C1)C#C
InChI
InChI=1S/C12H14/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6-9H,2-4H3
InChIKey
ZSYQVVKVKBVHIL-UHFFFAOYSA-N
Compound name
1-tert-butyl-4-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

605
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 138.4
[M+Na]+ 181.09876 148.9
[M-H]- 157.10226 141.0
[M+NH4]+ 176.14336 157.6
[M+K]+ 197.07270 144.7
[M+H-H2O]+ 141.10680 127.7
[M+HCOO]- 203.10774 155.0
[M+CH3COO]- 217.12339 188.0
[M+Na-2H]- 179.08421 143.9
[M]+ 158.10899 133.3
[M]- 158.11009 133.3
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.