CID 75080

Dibutyl itaconate

Structural Information

Molecular Formula
C13H22O4
SMILES
CCCCOC(=O)CC(=C)C(=O)OCCCC
InChI
InChI=1S/C13H22O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h3-10H2,1-2H3
InChIKey
OGVXYCDTRMDYOG-UHFFFAOYSA-N
Compound name
dibutyl 2-methylidenebutanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10765
Patents

242.15181 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.15909 159.2
[M+Na]+ 265.14103 163.8
[M-H]- 241.14453 158.5
[M+NH4]+ 260.18563 176.7
[M+K]+ 281.11497 163.3
[M+H-H2O]+ 225.14907 153.4
[M+HCOO]- 287.15001 179.4
[M+CH3COO]- 301.16566 194.6
[M+Na-2H]- 263.12648 159.0
[M]+ 242.15126 164.8
[M]- 242.15236 164.8
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