CID 11229

3,3-dimethylpentane

Structural Information

Molecular Formula
C7H16
SMILES
CCC(C)(C)CC
InChI
InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3
InChIKey
AEXMKKGTQYQZCS-UHFFFAOYSA-N
Compound name
3,3-dimethylpentane
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

18199
Patents

100.1252 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.132476 122.5
[M+Na]+ 123.114418 129.9
[M-H]- 99.117924 123.1
[M+NH4]+ 118.159023 146.3
[M+K]+ 139.088358 130.0
[M+H-H2O]+ 83.122460 119.0
[M+HCOO]- 145.123401 144.5
[M+CH3COO]- 159.139051 170.8
[M+Na-2H]- 121.099866 129.9
[M]+ 100.12465142 123.8
[M]- 100.12574858 123.8
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