CID 12100

3-ethyltoluene

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

10
References

6937
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 123.5
[M+Na]+ 143.08312 138.0
[M+NH4]+ 138.12772 133.9
[M+K]+ 159.05706 130.1
[M-H]- 119.08662 127.1
[M+Na-2H]- 141.06857 132.3
[M]+ 120.09335 126.7
[M]- 120.09445 126.7
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