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 158.0
[M+Na]+ 269.12605 167.2
[M-H]- 245.12955 158.8
[M+NH4]+ 264.17065 173.7
[M+K]+ 285.09999 163.6
[M+H-H2O]+ 229.13409 145.0
[M+HCOO]- 291.13503 174.4
[M+CH3COO]- 305.15068 205.4
[M+Na-2H]- 267.11150 156.6
[M]+ 246.13628 154.8
[M]- 246.13738 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.