CID 23114

3-tert-butyl-5-ethyltoluene

Structural Information

Molecular Formula
C13H20
SMILES
CCC1=CC(=CC(=C1)C)C(C)(C)C
InChI
InChI=1S/C13H20/c1-6-11-7-10(2)8-12(9-11)13(3,4)5/h7-9H,6H2,1-5H3
InChIKey
URDKTSKLGNWKDB-UHFFFAOYSA-N
Compound name
1-tert-butyl-3-ethyl-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

176.1565 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.16378 140.1
[M+Na]+ 199.14572 148.4
[M-H]- 175.14922 144.3
[M+NH4]+ 194.19032 161.4
[M+K]+ 215.11966 146.2
[M+H-H2O]+ 159.15376 135.3
[M+HCOO]- 221.15470 161.9
[M+CH3COO]- 235.17035 185.5
[M+Na-2H]- 197.13117 145.7
[M]+ 176.15595 141.9
[M]- 176.15705 141.9
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