CID 5940666

2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethyl-1h-pyrrol-3-yl]prop-2-enoic acid

Structural Information

Molecular Formula
C14H18N2O3
SMILES
CC1=CC(=C(N1C(C)COC)C)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C14H18N2O3/c1-9-5-12(6-13(7-15)14(17)18)11(3)16(9)10(2)8-19-4/h5-6,10H,8H2,1-4H3,(H,17,18)/b13-6+
InChIKey
ADCFQGFVVSLIGN-AWNIVKPZSA-N
Compound name
(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

262.13174 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.139016 160.9
[M+Na]+ 285.120958 169.6
[M-H]- 261.124464 161.7
[M+NH4]+ 280.165563 175.8
[M+K]+ 301.094898 167.1
[M+H-H2O]+ 245.129000 147.8
[M+HCOO]- 307.129941 176.5
[M+CH3COO]- 321.145591 208.0
[M+Na-2H]- 283.106406 158.4
[M]+ 262.13119142 158.4
[M]- 262.13228858 158.4
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.