CID 136600

1-ethynyl-3-methylbenzene

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

817
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 122.8
[M+Na]+ 139.05182 136.9
[M+NH4]+ 134.09642 129.3
[M+K]+ 155.02576 126.5
[M-H]- 115.05532 118.1
[M+Na-2H]- 137.03727 128.4
[M]+ 116.06205 122.8
[M]- 116.06315 122.8
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