CID 18386935

3-hydroxy-isoheptanoic acid

Structural Information

Molecular Formula

C₈H₁₆O₃

SMILES

CC(C)CCC(CC(=O)O)O

InChI

InChI=1S/C8H16O3/c1-6(2)3-4-7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)

InChIKey

BVAXVQDOCBTYID-UHFFFAOYSA-N

Compound name

3-hydroxy-6-methylheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 149
Patents: 160.10994 Da
Monoisotopic Mass: 1.2
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]+	161.11722	137.9
[M+Na]+	183.09916	143.0
[M-H]-	159.10266	135.2
[M+NH4]+	178.14376	157.2
[M+K]+	199.07310	142.6
[M+H-H2O]+	143.10720	133.4
[M+HCOO]-	205.10814	155.9
[M+CH3COO]-	219.12379	175.6
[M+Na-2H]-	181.08461	139.0
[M]+	160.10939	137.8
[M]-	160.11049	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe