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]+ 247.144106 158.0
[M+Na]+ 269.126048 167.2
[M-H]- 245.129554 158.8
[M+NH4]+ 264.170653 173.7
[M+K]+ 285.099988 163.6
[M+H-H2O]+ 229.134090 145.0
[M+HCOO]- 291.135031 174.4
[M+CH3COO]- 305.150681 205.4
[M+Na-2H]- 267.111496 156.6
[M]+ 246.13628142 154.8
[M]- 246.13737858 154.8
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

No patent data available for this compound.