CID 520991

3,3-dimethylheptane

Structural Information

Molecular Formula
C9H20
SMILES
CCCCC(C)(C)CC
InChI
InChI=1S/C9H20/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3
InChIKey
BVAKDOXCVSMKHE-UHFFFAOYSA-N
Compound name
3,3-dimethylheptane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

5540
Patents

128.1565 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.16378 131.9
[M+Na]+ 151.14572 138.5
[M-H]- 127.14922 132.2
[M+NH4]+ 146.19032 154.6
[M+K]+ 167.11966 138.0
[M+H-H2O]+ 111.15376 128.0
[M+HCOO]- 173.15470 153.3
[M+CH3COO]- 187.17035 176.9
[M+Na-2H]- 149.13117 138.2
[M]+ 128.15595 134.0
[M]- 128.15705 134.0
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