CID 5280779

(2z)-4-oxobut-2-ene-1,2,4-tricarboxylate

Structural Information

Molecular Formula
C7H6O7
SMILES
C(/C(=C/C(=O)C(=O)O)/C(=O)O)C(=O)O
InChI
InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/b3-1-
InChIKey
POTZSFVTPSBXLW-IWQZZHSRSA-N
Compound name
(Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

202.01135 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01863 136.8
[M+Na]+ 225.00057 142.3
[M-H]- 201.00407 132.9
[M+NH4]+ 220.04517 152.8
[M+K]+ 240.97451 142.1
[M+H-H2O]+ 185.00861 132.2
[M+HCOO]- 247.00955 153.4
[M+CH3COO]- 261.02520 176.8
[M+Na-2H]- 222.98602 135.9
[M]+ 202.01080 136.1
[M]- 202.01190 136.1
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

patents stripe