CID 3042746

Brn 0414411

Structural Information

Molecular Formula
C16H18ClNO2
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)C(C)(C)C(=O)O
InChI
InChI=1S/C16H18ClNO2/c1-10-9-14(16(3,4)15(19)20)11(2)18(10)13-7-5-12(17)6-8-13/h5-9H,1-4H3,(H,19,20)
InChIKey
OREORJPFEHVCDM-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.1026 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10988 167.3
[M+Na]+ 314.09182 180.7
[M+NH4]+ 309.13642 174.7
[M+K]+ 330.06576 176.4
[M-H]- 290.09532 169.3
[M+Na-2H]- 312.07727 173.3
[M]+ 291.10205 170.1
[M]- 291.10315 170.1
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.