CID 297621

1h-pyrrole-1-propanoic acid

Structural Information

Molecular Formula
C7H9NO2
SMILES
C1=CN(C=C1)CCC(=O)O
InChI
InChI=1S/C7H9NO2/c9-7(10)3-6-8-4-1-2-5-8/h1-2,4-5H,3,6H2,(H,9,10)
InChIKey
RZJWSGHNRLPGHP-UHFFFAOYSA-N
Compound name
3-pyrrol-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

382
Patents

139.06332 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 127.6
[M+Na]+ 162.05254 135.3
[M-H]- 138.05604 128.6
[M+NH4]+ 157.09714 148.8
[M+K]+ 178.02648 134.1
[M+H-H2O]+ 122.06058 121.7
[M+HCOO]- 184.06152 150.4
[M+CH3COO]- 198.07717 169.3
[M+Na-2H]- 160.03799 132.8
[M]+ 139.06277 127.6
[M]- 139.06387 127.6
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