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]+ 261.159746 162.8
[M+Na]+ 283.141688 171.4
[M-H]- 259.145194 163.5
[M+NH4]+ 278.186293 178.0
[M+K]+ 299.115628 168.0
[M+H-H2O]+ 243.149730 149.8
[M+HCOO]- 305.150671 178.0
[M+CH3COO]- 319.166321 208.9
[M+Na-2H]- 281.127136 159.8
[M]+ 260.15192142 159.4
[M]- 260.15301858 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.