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]+ 263.13902 160.9
[M+Na]+ 285.12096 169.6
[M-H]- 261.12446 161.7
[M+NH4]+ 280.16556 175.8
[M+K]+ 301.09490 167.1
[M+H-H2O]+ 245.12900 147.8
[M+HCOO]- 307.12994 176.5
[M+CH3COO]- 321.14559 208.0
[M+Na-2H]- 283.10641 158.4
[M]+ 262.13119 158.4
[M]- 262.13229 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.