CID 206050

42780-06-3

Structural Information

Molecular Formula
C20H18ClNO2
SMILES
CC1=CC=C(C=C1)C2=CC(=C(N2C3=CC=C(C=C3)Cl)C)CC(=O)O
InChI
InChI=1S/C20H18ClNO2/c1-13-3-5-15(6-4-13)19-11-16(12-20(23)24)14(2)22(19)18-9-7-17(21)8-10-18/h3-11H,12H2,1-2H3,(H,23,24)
InChIKey
XMZIJZRQONCISB-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1026 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10988 179.5
[M+Na]+ 362.09182 189.5
[M-H]- 338.09532 187.5
[M+NH4]+ 357.13642 194.0
[M+K]+ 378.06576 182.2
[M+H-H2O]+ 322.09986 171.6
[M+HCOO]- 384.10080 196.1
[M+CH3COO]- 398.11645 209.4
[M+Na-2H]- 360.07727 178.4
[M]+ 339.10205 183.3
[M]- 339.10315 183.3
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.