CID 6438290

Monoisooctyl maleate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

659
Patents

228.13615 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14343 155.4
[M+Na]+ 251.12537 160.0
[M-H]- 227.12887 153.5
[M+NH4]+ 246.16997 172.6
[M+K]+ 267.09931 158.8
[M+H-H2O]+ 211.13341 150.0
[M+HCOO]- 273.13435 174.3
[M+CH3COO]- 287.15000 189.1
[M+Na-2H]- 249.11082 155.1
[M]+ 228.13560 158.6
[M]- 228.13670 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

No literature data available for this compound.

Patent stripe

patents stripe