CID 26375

2,3-dimethylheptane

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

1
References

4294
Patents

128.1565 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.163776 132.9
[M+Na]+ 151.145718 138.5
[M-H]- 127.149224 133.0
[M+NH4]+ 146.190323 155.4
[M+K]+ 167.119658 138.6
[M+H-H2O]+ 111.153760 128.5
[M+HCOO]- 173.154701 153.8
[M+CH3COO]- 187.170351 178.2
[M+Na-2H]- 149.131166 136.1
[M]+ 128.15595142 134.1
[M]- 128.15704858 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