CID 13018

P-ethynyltoluene

Structural Information

Molecular Formula
C9H8
SMILES
CC1=CC=C(C=C1)C#C
InChI
InChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3
InChIKey
KSZVOXHGCKKOLL-UHFFFAOYSA-N
Compound name
1-ethynyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

3086
Patents

116.0626 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.06988 122.7
[M+Na]+ 139.05182 133.9
[M-H]- 115.05532 125.4
[M+NH4]+ 134.09642 143.2
[M+K]+ 155.02576 130.0
[M+H-H2O]+ 99.059860 112.0
[M+HCOO]- 161.06080 141.6
[M+CH3COO]- 175.07645 180.2
[M+Na-2H]- 137.03727 129.5
[M]+ 116.06205 117.2
[M]- 116.06315 117.2
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.