CID 59561170

4-formyl-3-(formylmethyl)-4-hexenoic acid

Structural Information

Molecular Formula
C9H12O4
SMILES
C/C=C(/C=O)\C(CC=O)CC(=O)O
InChI
InChI=1S/C9H12O4/c1-2-7(6-11)8(3-4-10)5-9(12)13/h2,4,6,8H,3,5H2,1H3,(H,12,13)/b7-2-
InChIKey
DBMWDRVDXUPGBP-UQCOIBPSSA-N
Compound name
(E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

184.07356 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 139.4
[M+Na]+ 207.06278 145.5
[M-H]- 183.06628 138.1
[M+NH4]+ 202.10738 158.3
[M+K]+ 223.03672 144.4
[M+H-H2O]+ 167.07082 134.7
[M+HCOO]- 229.07176 159.6
[M+CH3COO]- 243.08741 179.8
[M+Na-2H]- 205.04823 140.8
[M]+ 184.07301 140.9
[M]- 184.07411 140.9
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