CID 5716052

Ns00097968

Structural Information

Molecular Formula
C19H18N2O4
SMILES
CC1=C(C(=C(N1)C)C(=O)OC)/C=C(\C#N)/C(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C19H18N2O4/c1-11-16(17(12(2)21-11)19(23)25-4)9-14(10-20)18(22)13-5-7-15(24-3)8-6-13/h5-9,21H,1-4H3/b14-9+
InChIKey
MKUSZGHGHUOMRO-NTEUORMPSA-N
Compound name
methyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.12665 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.133926 182.5
[M+Na]+ 361.115868 191.6
[M-H]- 337.119374 185.7
[M+NH4]+ 356.160473 194.2
[M+K]+ 377.089808 186.6
[M+H-H2O]+ 321.123910 168.1
[M+HCOO]- 383.124851 198.0
[M+CH3COO]- 397.140501 219.3
[M+Na-2H]- 359.101316 178.7
[M]+ 338.12610142 180.0
[M]- 338.12719858 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.