CID 3039303

Brn 0420213

Structural Information

Molecular Formula
C15H16ClNO2
SMILES
CC1=CC(=C(N1C2=C(C(=CC=C2)Cl)C)C)CC(=O)O
InChI
InChI=1S/C15H16ClNO2/c1-9-7-12(8-15(18)19)11(3)17(9)14-6-4-5-13(16)10(14)2/h4-7H,8H2,1-3H3,(H,18,19)
InChIKey
JTSOCAUKPOQVME-UHFFFAOYSA-N
Compound name
2-[1-(3-chloro-2-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 161.5
[M+Na]+ 300.07616 172.4
[M-H]- 276.07966 166.7
[M+NH4]+ 295.12076 179.2
[M+K]+ 316.05010 166.7
[M+H-H2O]+ 260.08420 155.5
[M+HCOO]- 322.08514 178.5
[M+CH3COO]- 336.10079 198.7
[M+Na-2H]- 298.06161 160.9
[M]+ 277.08639 165.9
[M]- 277.08749 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.