CID 4220146

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

Structural Information

Molecular Formula
C6H7NO2
SMILES
C1=CNC(=C1)CC(=O)O
InChI
InChI=1S/C6H7NO2/c8-6(9)4-5-2-1-3-7-5/h1-3,7H,4H2,(H,8,9)
InChIKey
GVUHUYQEAGMUNJ-UHFFFAOYSA-N
Compound name
2-(1H-pyrrol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

776
Patents

125.047676 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.054952 123.8
[M+Na]+ 148.036894 131.5
[M-H]- 124.040400 123.5
[M+NH4]+ 143.081499 144.8
[M+K]+ 164.010834 129.5
[M+H-H2O]+ 108.044936 118.3
[M+HCOO]- 170.045877 145.4
[M+CH3COO]- 184.061527 163.7
[M+Na-2H]- 146.022342 128.9
[M]+ 125.04712742 121.5
[M]- 125.04822458 121.5
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