CID 242929

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

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

47
Patents

146.13068 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.137956 134.3
[M+Na]+ 169.119898 140.7
[M-H]- 145.123404 132.2
[M+NH4]+ 164.164503 154.9
[M+K]+ 185.093838 140.4
[M+H-H2O]+ 129.127940 131.4
[M+HCOO]- 191.128881 150.9
[M+CH3COO]- 205.144531 172.8
[M+Na-2H]- 167.105346 139.6
[M]+ 146.13013142 133.7
[M]- 146.13122858 133.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe