CID 2106684

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

Structural Information

Molecular Formula
C16H12Cl2N2O2
SMILES
CC1=CC(=C(N1C2=C(C(=CC=C2)Cl)Cl)C)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C16H12Cl2N2O2/c1-9-6-11(7-12(8-19)16(21)22)10(2)20(9)14-5-3-4-13(17)15(14)18/h3-7H,1-2H3,(H,21,22)/b12-7+
InChIKey
HYPYAGVARWENJV-KPKJPENVSA-N
Compound name
(E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0276 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.034876 177.0
[M+Na]+ 357.016818 189.8
[M-H]- 333.020324 180.2
[M+NH4]+ 352.061423 190.8
[M+K]+ 372.990758 181.1
[M+H-H2O]+ 317.024860 164.8
[M+HCOO]- 379.025801 185.3
[M+CH3COO]- 393.041451 216.0
[M+Na-2H]- 355.002266 173.9
[M]+ 334.02705142 175.8
[M]- 334.02814858 175.8
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.