CID 22394751

(z)-3-(1-formyl-1-propenyl)pentanedioic acid

Structural Information

Molecular Formula
C9H12O5
SMILES
C/C=C(\C=O)/C(CC(=O)O)CC(=O)O
InChI
InChI=1S/C9H12O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,5,7H,3-4H2,1H3,(H,11,12)(H,13,14)/b6-2+
InChIKey
IVZLDVMNNVAWDA-QHHAFSJGSA-N
Compound name
3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

200.06847 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.07575 144.5
[M+Na]+ 223.05769 150.7
[M+NH4]+ 218.10229 148.1
[M+K]+ 239.03163 149.3
[M-H]- 199.06119 139.3
[M+Na-2H]- 221.04314 143.3
[M]+ 200.06792 143.1
[M]- 200.06902 143.1
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

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