CID 8105

1,5-pentanediol

Structural Information

Molecular Formula
C5H12O2
SMILES
C(CCO)CCO
InChI
InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
InChIKey
ALQSHHUCVQOPAS-UHFFFAOYSA-N
Compound name
pentane-1,5-diol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

69
References

21291
Patents

104.08373 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.09101 121.8
[M+Na]+ 127.07295 128.5
[M-H]- 103.07645 119.3
[M+NH4]+ 122.11755 143.6
[M+K]+ 143.04689 127.7
[M+H-H2O]+ 87.080990 117.8
[M+HCOO]- 149.08193 143.3
[M+CH3COO]- 163.09758 162.7
[M+Na-2H]- 125.05840 128.3
[M]+ 104.08318 121.7
[M]- 104.08428 121.7
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