CID 16782965

2,5-dimethyl-1-(pyridin-3-yl)-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CC1=CC(=C(N1C2=CN=CC=C2)C)C(=O)O
InChI
InChI=1S/C12H12N2O2/c1-8-6-11(12(15)16)9(2)14(8)10-4-3-5-13-7-10/h3-7H,1-2H3,(H,15,16)
InChIKey
PMSMVKOSDJTWFT-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.08987 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 146.4
[M+Na]+ 239.07909 156.1
[M-H]- 215.08259 150.2
[M+NH4]+ 234.12369 163.7
[M+K]+ 255.05303 152.7
[M+H-H2O]+ 199.08713 138.9
[M+HCOO]- 261.08807 167.8
[M+CH3COO]- 275.10372 186.2
[M+Na-2H]- 237.06454 149.2
[M]+ 216.08932 147.5
[M]- 216.09042 147.5
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.