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]+ 278.09422 162.5
[M+Na]+ 300.07616 176.9
[M+NH4]+ 295.12076 170.2
[M+K]+ 316.05010 171.6
[M-H]- 276.07966 165.1
[M+Na-2H]- 298.06161 168.5
[M]+ 277.08639 165.6
[M]- 277.08749 165.6
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.