CID 643757

Aconitic acid

Structural Information

Molecular Formula
C6H6O6
SMILES
C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
InChI
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
InChIKey
GTZCVFVGUGFEME-IWQZZHSRSA-N
Compound name
(Z)-prop-1-ene-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

371
References

65449
Patents

174.01643 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.02371 132.1
[M+Na]+ 197.00565 138.1
[M-H]- 173.00915 128.3
[M+NH4]+ 192.05025 149.5
[M+K]+ 212.97959 137.6
[M+H-H2O]+ 157.01369 127.7
[M+HCOO]- 219.01463 149.6
[M+CH3COO]- 233.03028 171.3
[M+Na-2H]- 194.99110 132.7
[M]+ 174.01588 130.8
[M]- 174.01698 130.8
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