CID 11542

2,2-dimethylpentane

Structural Information

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

2D Structure

compound 2d structure
6
Annotation Hits

1
References

33116
Patents

100.1252 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.13248 122.6
[M+Na]+ 123.11442 130.1
[M-H]- 99.117924 123.3
[M+NH4]+ 118.15902 146.6
[M+K]+ 139.08836 130.3
[M+H-H2O]+ 83.122460 119.3
[M+HCOO]- 145.12340 144.7
[M+CH3COO]- 159.13905 170.1
[M+Na-2H]- 121.09987 130.1
[M]+ 100.12465 123.9
[M]- 100.12575 123.9
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