CID 3081281

Fdt5cjg2ad

Structural Information

Molecular Formula
C8H12O4
SMILES
CC/C(=C(\CC)/C(=O)O)/C(=O)O
InChI
InChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)/b6-5-
InChIKey
HAHASQAKYSVXBE-WAYWQWQTSA-N
Compound name
(Z)-2,3-diethylbut-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2399
Patents

172.07356 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 137.2
[M+Na]+ 195.062778 142.8
[M-H]- 171.066284 134.7
[M+NH4]+ 190.107383 155.9
[M+K]+ 211.036718 142.2
[M+H-H2O]+ 155.070820 132.9
[M+HCOO]- 217.071761 155.0
[M+CH3COO]- 231.087411 176.2
[M+Na-2H]- 193.048226 137.3
[M]+ 172.07301142 136.5
[M]- 172.07410858 136.5
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