CID 22135411

3-(1h-pyrrol-3-yl)-propionic acid

Structural Information

Molecular Formula
C7H9NO2
SMILES
C1=CNC=C1CCC(=O)O
InChI
InChI=1S/C7H9NO2/c9-7(10)2-1-6-3-4-8-5-6/h3-5,8H,1-2H2,(H,9,10)
InChIKey
RJYXUUHRYSSIKQ-UHFFFAOYSA-N
Compound name
3-(1H-pyrrol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

250
Patents

139.06332 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 128.4
[M+Na]+ 162.05254 135.6
[M-H]- 138.05604 128.0
[M+NH4]+ 157.09714 148.9
[M+K]+ 178.02648 133.5
[M+H-H2O]+ 122.06058 122.7
[M+HCOO]- 184.06152 149.7
[M+CH3COO]- 198.07717 166.7
[M+Na-2H]- 160.03799 133.0
[M]+ 139.06277 126.5
[M]- 139.06387 126.5
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