CID 11469951

1,3-di-tert-butyl-5-ethynylbenzene

Structural Information

Molecular Formula
C16H22
SMILES
CC(C)(C)C1=CC(=CC(=C1)C#C)C(C)(C)C
InChI
InChI=1S/C16H22/c1-8-12-9-13(15(2,3)4)11-14(10-12)16(5,6)7/h1,9-11H,2-7H3
InChIKey
WHXDIIFMHKIQIN-UHFFFAOYSA-N
Compound name
1,3-ditert-butyl-5-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

214.17215 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.17943 156.1
[M+Na]+ 237.16137 166.1
[M-H]- 213.16487 158.8
[M+NH4]+ 232.20597 173.7
[M+K]+ 253.13531 161.8
[M+H-H2O]+ 197.16941 145.4
[M+HCOO]- 259.17035 170.1
[M+CH3COO]- 273.18600 199.7
[M+Na-2H]- 235.14682 159.5
[M]+ 214.17160 152.0
[M]- 214.17270 152.0
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