CID 28812

17851-27-3

Structural Information

Molecular Formula
C11H16
SMILES
CCC1=C(C=C(C(=C1)C)C)C
InChI
InChI=1S/C11H16/c1-5-11-7-9(3)8(2)6-10(11)4/h6-7H,5H2,1-4H3
InChIKey
IYFUQKGDILUVJG-UHFFFAOYSA-N
Compound name
1-ethyl-2,4,5-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

234
Patents

148.1252 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.13248 130.0
[M+Na]+ 171.11442 139.6
[M-H]- 147.11792 134.6
[M+NH4]+ 166.15902 152.6
[M+K]+ 187.08836 137.4
[M+H-H2O]+ 131.12246 125.3
[M+HCOO]- 193.12340 154.1
[M+CH3COO]- 207.13905 180.9
[M+Na-2H]- 169.09987 135.5
[M]+ 148.12465 131.9
[M]- 148.12575 131.9
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