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

608
Patents

158.10954 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.116816 138.4
[M+Na]+ 181.098758 148.9
[M-H]- 157.102264 141.0
[M+NH4]+ 176.143363 157.6
[M+K]+ 197.072698 144.7
[M+H-H2O]+ 141.106800 127.7
[M+HCOO]- 203.107741 155.0
[M+CH3COO]- 217.123391 188.0
[M+Na-2H]- 179.084206 143.9
[M]+ 158.10899142 133.3
[M]- 158.11008858 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

literature stripe

Patent stripe

patents stripe