CID 6435565

Alpha-butylbenzyl ester of fumaric acid

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

259
Patents

262.1205 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12778 161.9
[M+Na]+ 285.10972 166.3
[M-H]- 261.11322 163.2
[M+NH4]+ 280.15432 177.4
[M+K]+ 301.08366 163.9
[M+H-H2O]+ 245.11776 155.2
[M+HCOO]- 307.11870 181.5
[M+CH3COO]- 321.13435 193.5
[M+Na-2H]- 283.09517 162.7
[M]+ 262.11995 163.7
[M]- 262.12105 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