CID 545799

5-ethyl-2,2,3-trimethylheptane

Structural Information

Molecular Formula
C12H26
SMILES
CCC(CC)CC(C)C(C)(C)C
InChI
InChI=1S/C12H26/c1-7-11(8-2)9-10(3)12(4,5)6/h10-11H,7-9H2,1-6H3
InChIKey
OOIGDPTZPWRGHN-UHFFFAOYSA-N
Compound name
5-ethyl-2,2,3-trimethylheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

170.20345 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.210726 145.6
[M+Na]+ 193.192668 150.6
[M-H]- 169.196174 145.5
[M+NH4]+ 188.237273 166.7
[M+K]+ 209.166608 150.2
[M+H-H2O]+ 153.200710 141.4
[M+HCOO]- 215.201651 164.0
[M+CH3COO]- 229.217301 186.9
[M+Na-2H]- 191.178116 147.8
[M]+ 170.20290142 147.4
[M]- 170.20399858 147.4
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