CID 2405054

731002-11-2

Structural Information

Molecular Formula
C15H20N2O2
SMILES
CC1=CC(=C(N1CCC(C)C)C)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C15H20N2O2/c1-10(2)5-6-17-11(3)7-13(12(17)4)8-14(9-16)15(18)19/h7-8,10H,5-6H2,1-4H3,(H,18,19)/b14-8+
InChIKey
JAHBSGYGDLNZDD-RIYZIHGNSA-N
Compound name
(E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

260.15247 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.15975 162.8
[M+Na]+ 283.14169 171.4
[M-H]- 259.14519 163.5
[M+NH4]+ 278.18629 178.0
[M+K]+ 299.11563 168.0
[M+H-H2O]+ 243.14973 149.8
[M+HCOO]- 305.15067 178.0
[M+CH3COO]- 319.16632 208.9
[M+Na-2H]- 281.12714 159.8
[M]+ 260.15192 159.4
[M]- 260.15302 159.4
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

No patent data available for this compound.