CID 8003

Pentane

Structural Information

Molecular Formula
C5H12
SMILES
CCCCC
InChI
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
InChIKey
OFBQJSOFQDEBGM-UHFFFAOYSA-N
Compound name
pentane
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

2063
References

367087
Patents

72.0939 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 73.101176 113.5
[M+Na]+ 95.083118 121.2
[M-H]- 71.086624 114.1
[M+NH4]+ 90.127723 138.3
[M+K]+ 111.05706 121.6
[M+H-H2O]+ 55.091160 109.8
[M+HCOO]- 117.09210 137.7
[M+CH3COO]- 131.10775 164.5
[M+Na-2H]- 93.068566 121.5
[M]+ 72.093351 114.5
[M]- 72.094449 114.5
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