CID 22495178

Trans-3-octenedioic acid

Structural Information

Molecular Formula
C8H12O4
SMILES
C(C/C=C/CC(=O)O)CC(=O)O
InChI
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1,3H,2,4-6H2,(H,9,10)(H,11,12)/b3-1+
InChIKey
QWWZNXBOJLOHGI-HNQUOIGGSA-N
Compound name
(E)-oct-3-enedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

563
Patents

172.07356 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 137.4
[M+Na]+ 195.06278 143.3
[M-H]- 171.06628 134.6
[M+NH4]+ 190.10738 156.1
[M+K]+ 211.03672 141.7
[M+H-H2O]+ 155.07082 132.8
[M+HCOO]- 217.07176 157.1
[M+CH3COO]- 231.08741 174.3
[M+Na-2H]- 193.04823 139.9
[M]+ 172.07301 137.9
[M]- 172.07411 137.9
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