CID 41012

1-ethyl-2,3,5-trimethylbenzene

Structural Information

Molecular Formula
C11H16
SMILES
CCC1=CC(=CC(=C1C)C)C
InChI
InChI=1S/C11H16/c1-5-11-7-8(2)6-9(3)10(11)4/h6-7H,5H2,1-4H3
InChIKey
GGYNNCOYZVGAPR-UHFFFAOYSA-N
Compound name
1-ethyl-2,3,5-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

232
Patents

148.1252 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.132476 130.0
[M+Na]+ 171.114418 139.6
[M-H]- 147.117924 134.6
[M+NH4]+ 166.159023 152.6
[M+K]+ 187.088358 137.4
[M+H-H2O]+ 131.122460 125.3
[M+HCOO]- 193.123401 154.1
[M+CH3COO]- 207.139051 180.9
[M+Na-2H]- 169.099866 135.5
[M]+ 148.12465142 131.9
[M]- 148.12574858 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

No literature data available for this compound.

Patent stripe

patents stripe