CID 4442771

2-(1h-pyrrol-1-yl)propanoic acid

Structural Information

Molecular Formula
C7H9NO2
SMILES
CC(C(=O)O)N1C=CC=C1
InChI
InChI=1S/C7H9NO2/c1-6(7(9)10)8-4-2-3-5-8/h2-6H,1H3,(H,9,10)
InChIKey
MTHRJNLVFAQKOG-UHFFFAOYSA-N
Compound name
2-pyrrol-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

192
Patents

139.06332 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 128.0
[M+Na]+ 162.05254 135.4
[M-H]- 138.05604 129.1
[M+NH4]+ 157.09714 149.1
[M+K]+ 178.02648 134.6
[M+H-H2O]+ 122.06058 122.2
[M+HCOO]- 184.06152 149.8
[M+CH3COO]- 198.07717 170.2
[M+Na-2H]- 160.03799 131.9
[M]+ 139.06277 127.3
[M]- 139.06387 127.3
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