CID 23872059

2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid

Structural Information

Molecular Formula
C11H18O5
SMILES
C=C(C(CCCCCCO)C(=O)O)C(=O)O
InChI
InChI=1S/C11H18O5/c1-8(10(13)14)9(11(15)16)6-4-2-3-5-7-12/h9,12H,1-7H2,(H,13,14)(H,15,16)
InChIKey
DHVXMTMJTVCPBB-UHFFFAOYSA-N
Compound name
2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

230.11542 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.122696 154.3
[M+Na]+ 253.104638 157.9
[M-H]- 229.108144 149.6
[M+NH4]+ 248.149243 169.6
[M+K]+ 269.078578 156.3
[M+H-H2O]+ 213.112680 149.2
[M+HCOO]- 275.113621 169.7
[M+CH3COO]- 289.129271 185.5
[M+Na-2H]- 251.090086 152.2
[M]+ 230.11487142 154.3
[M]- 230.11596858 154.3
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