CID 11903

1-ethyl-2-methylbenzene

Structural Information

Molecular Formula
C9H12
SMILES
CCC1=CC=CC=C1C
InChI
InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
InChIKey
HYFLWBNQFMXCPA-UHFFFAOYSA-N
Compound name
1-ethyl-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

9
References

29565
Patents

120.0939 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.101176 122.5
[M+Na]+ 143.083118 130.9
[M-H]- 119.086624 126.6
[M+NH4]+ 138.127723 145.5
[M+K]+ 159.057058 129.3
[M+H-H2O]+ 103.091160 117.6
[M+HCOO]- 165.092101 147.2
[M+CH3COO]- 179.107751 172.6
[M+Na-2H]- 141.068566 130.4
[M]+ 120.09335142 122.9
[M]- 120.09444858 122.9
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