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]+ 335.03488 177.0
[M+Na]+ 357.01682 189.8
[M-H]- 333.02032 180.2
[M+NH4]+ 352.06142 190.8
[M+K]+ 372.99076 181.1
[M+H-H2O]+ 317.02486 164.8
[M+HCOO]- 379.02580 185.3
[M+CH3COO]- 393.04145 216.0
[M+Na-2H]- 355.00227 173.9
[M]+ 334.02705 175.8
[M]- 334.02815 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.