CID 138016

7-hydroxyheptanoic acid

Structural Information

Molecular Formula
C7H14O3
SMILES
C(CCCO)CCC(=O)O
InChI
InChI=1S/C7H14O3/c8-6-4-2-1-3-5-7(9)10/h8H,1-6H2,(H,9,10)
InChIKey
PNAJBOZYCFSQDJ-UHFFFAOYSA-N
Compound name
7-hydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

3278
Patents

146.0943 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.101576 132.8
[M+Na]+ 169.083518 138.7
[M-H]- 145.087024 130.0
[M+NH4]+ 164.128123 152.8
[M+K]+ 185.057458 137.7
[M+H-H2O]+ 129.091560 128.3
[M+HCOO]- 191.092501 153.1
[M+CH3COO]- 205.108151 170.7
[M+Na-2H]- 167.068966 137.0
[M]+ 146.09375142 133.6
[M]- 146.09484858 133.6
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