CID 12160

4-ethyltoluene

Structural Information

Molecular Formula
C9H12
SMILES
CCC1=CC=C(C=C1)C
InChI
InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKey
JRLPEMVDPFPYPJ-UHFFFAOYSA-N
Compound name
1-ethyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

22
References

19677
Patents

120.0939 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.10118 122.5
[M+Na]+ 143.08312 130.9
[M-H]- 119.08662 126.6
[M+NH4]+ 138.12772 145.5
[M+K]+ 159.05706 129.3
[M+H-H2O]+ 103.09116 117.6
[M+HCOO]- 165.09210 147.2
[M+CH3COO]- 179.10775 172.6
[M+Na-2H]- 141.06857 130.4
[M]+ 120.09335 122.9
[M]- 120.09445 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