CID 109693

2-butenedioic acid (2z)-, isodecyl ester

Structural Information

Molecular Formula
C14H24O4
SMILES
CC(C)CCCCCCCOC(=O)C=CC(=O)O
InChI
InChI=1S/C14H24O4/c1-12(2)8-6-4-3-5-7-11-18-14(17)10-9-13(15)16/h9-10,12H,3-8,11H2,1-2H3,(H,15,16)
InChIKey
IOERSEDKYYZDFT-UHFFFAOYSA-N
Compound name
4-(8-methylnonoxy)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

256.16745 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.17473 163.9
[M+Na]+ 279.15667 170.6
[M+NH4]+ 274.20127 168.1
[M+K]+ 295.13061 166.3
[M-H]- 255.16017 160.2
[M+Na-2H]- 277.14212 163.1
[M]+ 256.16690 163.2
[M]- 256.16800 163.2
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