CID 5365056

Monooctyl maleate

Structural Information

Molecular Formula
C12H20O4
SMILES
CCCCC(CC)COC(=O)/C=C\C(=O)O
InChI
InChI=1S/C12H20O4/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-
InChIKey
IQBLWPLYPNOTJC-FPLPWBNLSA-N
Compound name
(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

4153
Patents

228.13615 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.143426 155.4
[M+Na]+ 251.125368 160.0
[M-H]- 227.128874 153.5
[M+NH4]+ 246.169973 172.6
[M+K]+ 267.099308 158.8
[M+H-H2O]+ 211.133410 150.0
[M+HCOO]- 273.134351 174.3
[M+CH3COO]- 287.150001 189.1
[M+Na-2H]- 249.110816 155.1
[M]+ 228.13560142 158.6
[M]- 228.13669858 158.6
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