CID 12386515

1,4-diethyl (2z)-2-methyl-2-butenedioate

Structural Information

Molecular Formula
C9H14O4
SMILES
CCOC(=O)/C=C(/C)\C(=O)OCC
InChI
InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h6H,4-5H2,1-3H3/b7-6-
InChIKey
YPTLFOZCUOHVFO-SREVYHEPSA-N
Compound name
diethyl (Z)-2-methylbut-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1615
Patents

186.0892 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 140.5
[M+Na]+ 209.078418 147.0
[M-H]- 185.081924 140.7
[M+NH4]+ 204.123023 160.4
[M+K]+ 225.052358 147.5
[M+H-H2O]+ 169.086460 135.6
[M+HCOO]- 231.087401 162.1
[M+CH3COO]- 245.103051 182.0
[M+Na-2H]- 207.063866 142.5
[M]+ 186.08865142 144.6
[M]- 186.08974858 144.6
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