CID 13558

3,5-dimethylheptane

Structural Information

Molecular Formula
C9H20
SMILES
CCC(C)CC(C)CC
InChI
InChI=1S/C9H20/c1-5-8(3)7-9(4)6-2/h8-9H,5-7H2,1-4H3
InChIKey
DZJTZGHZAWTWGA-UHFFFAOYSA-N
Compound name
3,5-dimethylheptane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

2180
Patents

128.1565 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.16378 132.9
[M+Na]+ 151.14572 138.5
[M-H]- 127.14922 133.0
[M+NH4]+ 146.19032 155.4
[M+K]+ 167.11966 138.6
[M+H-H2O]+ 111.15376 128.5
[M+HCOO]- 173.15470 153.8
[M+CH3COO]- 187.17035 178.2
[M+Na-2H]- 149.13117 136.1
[M]+ 128.15595 134.1
[M]- 128.15705 134.1
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