CID 136610

2-ethynyl-1,3,5-trimethylbenzene

Structural Information

Molecular Formula
C11H12
SMILES
CC1=CC(=C(C(=C1)C)C#C)C
InChI
InChI=1S/C11H12/c1-5-11-9(3)6-8(2)7-10(11)4/h1,6-7H,2-4H3
InChIKey
VBEPMNWLWNKUGJ-UHFFFAOYSA-N
Compound name
2-ethynyl-1,3,5-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

151
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 128.8
[M+Na]+ 167.08312 140.9
[M-H]- 143.08662 132.0
[M+NH4]+ 162.12772 149.0
[M+K]+ 183.05706 136.8
[M+H-H2O]+ 127.09116 118.4
[M+HCOO]- 189.09210 147.3
[M+CH3COO]- 203.10775 187.6
[M+Na-2H]- 165.06857 133.5
[M]+ 144.09335 124.7
[M]- 144.09445 124.7
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