CID 93000

1,2-pentanediol

Structural Information

Molecular Formula
C5H12O2
SMILES
CCCC(CO)O
InChI
InChI=1S/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3
InChIKey
WCVRQHFDJLLWFE-UHFFFAOYSA-N
Compound name
pentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

26
References

79908
Patents

104.08373 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.09101 122.3
[M+Na]+ 127.07295 128.9
[M-H]- 103.07645 120.0
[M+NH4]+ 122.11755 144.1
[M+K]+ 143.04689 128.5
[M+H-H2O]+ 87.080990 118.5
[M+HCOO]- 149.08193 142.9
[M+CH3COO]- 163.09758 163.6
[M+Na-2H]- 125.05840 127.6
[M]+ 104.08318 121.6
[M]- 104.08428 121.6
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