CID 117509

2-pentylpropane-1,3-diol

Structural Information

Molecular Formula
C8H18O2
SMILES
CCCCCC(CO)CO
InChI
InChI=1S/C8H18O2/c1-2-3-4-5-8(6-9)7-10/h8-10H,2-7H2,1H3
InChIKey
RHYUFGNCUXTFTC-UHFFFAOYSA-N
Compound name
2-pentylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

689
Patents

146.13068 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.13796 136.2
[M+Na]+ 169.11990 141.5
[M-H]- 145.12340 133.3
[M+NH4]+ 164.16450 156.3
[M+K]+ 185.09384 140.3
[M+H-H2O]+ 129.12794 131.7
[M+HCOO]- 191.12888 155.8
[M+CH3COO]- 205.14453 172.7
[M+Na-2H]- 167.10535 139.8
[M]+ 146.13013 136.6
[M]- 146.13123 136.6
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