CID 136598

2-methylphenylacetylene

Structural Information

Molecular Formula
C9H8
SMILES
CC1=CC=CC=C1C#C
InChI
InChI=1S/C9H8/c1-3-9-7-5-4-6-8(9)2/h1,4-7H,2H3
InChIKey
MYBSUWNEMXUTAX-UHFFFAOYSA-N
Compound name
1-ethynyl-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1095
Patents

116.0626 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.069876 122.7
[M+Na]+ 139.051818 133.9
[M-H]- 115.055324 125.4
[M+NH4]+ 134.096423 143.2
[M+K]+ 155.025758 130.0
[M+H-H2O]+ 99.059860 112.0
[M+HCOO]- 161.060801 141.6
[M+CH3COO]- 175.076451 180.2
[M+Na-2H]- 137.037266 129.5
[M]+ 116.06205142 117.2
[M]- 116.06314858 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