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 166.5
[M+Na]+ 314.09182 176.5
[M-H]- 290.09532 171.6
[M+NH4]+ 309.13642 183.4
[M+K]+ 330.06576 171.0
[M+H-H2O]+ 274.09986 160.7
[M+HCOO]- 336.10080 181.6
[M+CH3COO]- 350.11645 200.8
[M+Na-2H]- 312.07727 167.0
[M]+ 291.10205 170.5
[M]- 291.10315 170.5
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.