CID 11269

2,3,4-trimethylpentane

Structural Information

Molecular Formula
C8H18
SMILES
CC(C)C(C)C(C)C
InChI
InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3
InChIKey
RLPGDEORIPLBNF-UHFFFAOYSA-N
Compound name
2,3,4-trimethylpentane
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

11
References

10170
Patents

114.140854 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.148130 128.0
[M+Na]+ 137.130072 133.8
[M-H]- 113.133578 128.4
[M+NH4]+ 132.174677 151.0
[M+K]+ 153.104012 134.6
[M+H-H2O]+ 97.138114 123.9
[M+HCOO]- 159.139055 148.2
[M+CH3COO]- 173.154705 176.1
[M+Na-2H]- 135.115520 130.5
[M]+ 114.14030542 128.2
[M]- 114.14140258 128.2
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