CID 248872

3-methyl-2,4-heptanediol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

194
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 136.7
[M+Na]+ 169.11990 141.6
[M-H]- 145.12340 134.0
[M+NH4]+ 164.16450 156.7
[M+K]+ 185.09384 141.3
[M+H-H2O]+ 129.12794 132.4
[M+HCOO]- 191.12888 154.3
[M+CH3COO]- 205.14453 174.5
[M+Na-2H]- 167.10535 137.7
[M]+ 146.13013 135.8
[M]- 146.13123 135.8
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