CID 124604

1,2,3-heptanetriol

Structural Information

Molecular Formula

C₇H₁₆O₃

SMILES

CCCCC(C(CO)O)O

InChI

InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3

InChIKey

HXYCHJFUBNTKQR-UHFFFAOYSA-N

Compound name

heptane-1,2,3-triol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 15
References: 1930
Patents: 148.10994 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	149.11722	135.5
[M+Na]+	171.09916	140.5
[M-H]-	147.10266	131.4
[M+NH4]+	166.14376	154.7
[M+K]+	187.07310	139.6
[M+H-H2O]+	131.10720	131.2
[M+HCOO]-	193.10814	153.1
[M+CH3COO]-	207.12379	170.0
[M+Na-2H]-	169.08461	137.8
[M]+	148.10939	134.4
[M]-	148.11049	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe