CID 8946

2,2,4-trimethyl-1,3-pentanediol

Structural Information

Molecular Formula
C8H18O2
SMILES
CC(C)C(C(C)(C)CO)O
InChI
InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3
InChIKey
JCTXKRPTIMZBJT-UHFFFAOYSA-N
Compound name
2,2,4-trimethylpentane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

43044
Patents

146.13068 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.13796 135.3
[M+Na]+ 169.11990 140.9
[M-H]- 145.12340 132.9
[M+NH4]+ 164.16450 155.6
[M+K]+ 185.09384 140.6
[M+H-H2O]+ 129.12794 131.7
[M+HCOO]- 191.12888 152.4
[M+CH3COO]- 205.14453 173.9
[M+Na-2H]- 167.10535 138.5
[M]+ 146.13013 134.6
[M]- 146.13123 134.6
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