CID 4962470

1-(furan-2-ylmethyl)-2,5-dimethyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)O
InChI
InChI=1S/C12H13NO3/c1-8-6-11(12(14)15)9(2)13(8)7-10-4-3-5-16-10/h3-6H,7H2,1-2H3,(H,14,15)
InChIKey
IAEYHHRNDQVTRT-UHFFFAOYSA-N
Compound name
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

219.08954 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 145.7
[M+Na]+ 242.07876 156.2
[M-H]- 218.08226 152.0
[M+NH4]+ 237.12336 164.9
[M+K]+ 258.05270 154.6
[M+H-H2O]+ 202.08680 140.0
[M+HCOO]- 264.08774 169.9
[M+CH3COO]- 278.10339 185.7
[M+Na-2H]- 240.06421 148.0
[M]+ 219.08899 150.6
[M]- 219.09009 150.6
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

patents stripe