CID 3039305

Brn 0411879

Structural Information

Molecular Formula
C15H16ClNO2
SMILES
CC1=C(C=C(C=C1)N2C(=CC(=C2C)CC(=O)O)C)Cl
InChI
InChI=1S/C15H16ClNO2/c1-9-4-5-13(8-14(9)16)17-10(2)6-12(11(17)3)7-15(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)
InChIKey
YVWVNUJEAQMILM-UHFFFAOYSA-N
Compound name
2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.08694 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.094216 161.5
[M+Na]+ 300.076158 172.4
[M-H]- 276.079664 166.7
[M+NH4]+ 295.120763 179.2
[M+K]+ 316.050098 166.7
[M+H-H2O]+ 260.084200 155.5
[M+HCOO]- 322.085141 178.5
[M+CH3COO]- 336.100791 198.7
[M+Na-2H]- 298.061606 160.9
[M]+ 277.08639142 165.9
[M]- 277.08748858 165.9
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.