CID 774196

3-(2,5-dimethyl-1h-pyrrol-1-yl)propanoic acid

Structural Information

Molecular Formula
C9H13NO2
SMILES
CC1=CC=C(N1CCC(=O)O)C
InChI
InChI=1S/C9H13NO2/c1-7-3-4-8(2)10(7)6-5-9(11)12/h3-4H,5-6H2,1-2H3,(H,11,12)
InChIKey
LDSCRIAAKASRHB-UHFFFAOYSA-N
Compound name
3-(2,5-dimethylpyrrol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

167.09464 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 135.5
[M+Na]+ 190.083858 144.2
[M-H]- 166.087364 136.9
[M+NH4]+ 185.128463 156.3
[M+K]+ 206.057798 142.5
[M+H-H2O]+ 150.091900 129.9
[M+HCOO]- 212.092841 157.6
[M+CH3COO]- 226.108491 177.7
[M+Na-2H]- 188.069306 138.3
[M]+ 167.09409142 137.0
[M]- 167.09518858 137.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe