CID 410424

2-(1h-pyrrol-3-yl)acetic acid

Structural Information

Molecular Formula
C6H7NO2
SMILES
C1=CNC=C1CC(=O)O
InChI
InChI=1S/C6H7NO2/c8-6(9)3-5-1-2-7-4-5/h1-2,4,7H,3H2,(H,8,9)
InChIKey
LAZKLUQBPMKCFN-UHFFFAOYSA-N
Compound name
2-(1H-pyrrol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

173
Patents

125.047676 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.05495 123.8
[M+Na]+ 148.03689 131.5
[M-H]- 124.04040 123.5
[M+NH4]+ 143.08150 144.8
[M+K]+ 164.01083 129.5
[M+H-H2O]+ 108.04494 118.3
[M+HCOO]- 170.04588 145.4
[M+CH3COO]- 184.06153 163.7
[M+Na-2H]- 146.02234 128.9
[M]+ 125.04713 121.5
[M]- 125.04822 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