CID 136600

3-ethynyltoluene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

966
Patents

116.0626 Da
Monoisotopic Mass

3.1
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

literature stripe

Patent stripe

patents stripe