CID 1512519

3-(2,4-dimethyl-1h-pyrrol-3-yl)propanoic acid

Structural Information

Molecular Formula
C9H13NO2
SMILES
CC1=CNC(=C1CCC(=O)O)C
InChI
InChI=1S/C9H13NO2/c1-6-5-10-7(2)8(6)3-4-9(11)12/h5,10H,3-4H2,1-2H3,(H,11,12)
InChIKey
SAGABBLUUSFKNW-UHFFFAOYSA-N
Compound name
3-(2,4-dimethyl-1H-pyrrol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

167.09464 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 136.4
[M+Na]+ 190.083858 144.7
[M-H]- 166.087364 136.5
[M+NH4]+ 185.128463 156.5
[M+K]+ 206.057798 142.0
[M+H-H2O]+ 150.091900 131.1
[M+HCOO]- 212.092841 157.0
[M+CH3COO]- 226.108491 175.1
[M+Na-2H]- 188.069306 138.7
[M]+ 167.09409142 136.1
[M]- 167.09518858 136.1
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