CID 146221

3-(4-acetyl-5-methyl-1h-pyrrol-3-yl)propanoic acid

Structural Information

Molecular Formula
C10H13NO3
SMILES
CC1=C(C(=CN1)CCC(=O)O)C(=O)C
InChI
InChI=1S/C10H13NO3/c1-6-10(7(2)12)8(5-11-6)3-4-9(13)14/h5,11H,3-4H2,1-2H3,(H,13,14)
InChIKey
PNZIZPJYPBTHTM-UHFFFAOYSA-N
Compound name
3-(4-acetyl-5-methyl-1H-pyrrol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

195.08954 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.09682 142.8
[M+Na]+ 218.07876 150.5
[M-H]- 194.08226 142.7
[M+NH4]+ 213.12336 161.4
[M+K]+ 234.05270 148.0
[M+H-H2O]+ 178.08680 137.2
[M+HCOO]- 240.08774 162.4
[M+CH3COO]- 254.10339 180.2
[M+Na-2H]- 216.06421 143.3
[M]+ 195.08899 142.8
[M]- 195.09009 142.8
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