CID 6435565

Fumaric acid, alpha-butylbenzyl ester

Structural Information

Molecular Formula
C15H18O4
SMILES
CCCCC(C1=CC=CC=C1)OC(=O)/C=C\C(=O)O
InChI
InChI=1S/C15H18O4/c1-2-3-9-13(12-7-5-4-6-8-12)19-15(18)11-10-14(16)17/h4-8,10-11,13H,2-3,9H2,1H3,(H,16,17)/b11-10-
InChIKey
SROBQEVKVSDXFQ-KHPPLWFESA-N
Compound name
(Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

240
Patents

262.1205 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.127776 161.9
[M+Na]+ 285.109718 166.3
[M-H]- 261.113224 163.2
[M+NH4]+ 280.154323 177.4
[M+K]+ 301.083658 163.9
[M+H-H2O]+ 245.117760 155.2
[M+HCOO]- 307.118701 181.5
[M+CH3COO]- 321.134351 193.5
[M+Na-2H]- 283.095166 162.7
[M]+ 262.11995142 163.7
[M]- 262.12104858 163.7
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