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
1
Annotation Hits

0
References

56
Patents

146.13068 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.13796 134.3
[M+Na]+ 169.11990 140.7
[M-H]- 145.12340 132.2
[M+NH4]+ 164.16450 154.9
[M+K]+ 185.09384 140.4
[M+H-H2O]+ 129.12794 131.4
[M+HCOO]- 191.12888 150.9
[M+CH3COO]- 205.14453 172.8
[M+Na-2H]- 167.10535 139.6
[M]+ 146.13013 133.7
[M]- 146.13123 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