CID 2113261

3-(1-butyl-2,5-dimethyl-1h-pyrrol-3-yl)-2-cyanoprop-2-enoic acid

Structural Information

Molecular Formula
C14H18N2O2
SMILES
CCCCN1C(=CC(=C1C)/C=C(\C#N)/C(=O)O)C
InChI
InChI=1S/C14H18N2O2/c1-4-5-6-16-10(2)7-12(11(16)3)8-13(9-15)14(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)/b13-8+
InChIKey
YMSKSICYXFGCLY-MDWZMJQESA-N
Compound name
(E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

246.13683 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.14411 156.1
[M+Na]+ 269.12605 165.3
[M+NH4]+ 264.17065 158.4
[M+K]+ 285.09999 159.0
[M-H]- 245.12955 147.9
[M+Na-2H]- 267.11150 155.9
[M]+ 246.13628 153.9
[M]- 246.13738 153.9
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.