CID 242027

1h-pyrrol-1-ylacetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

387
Patents

125.047676 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.05495 122.9
[M+Na]+ 148.03689 131.1
[M-H]- 124.04040 124.1
[M+NH4]+ 143.08150 144.7
[M+K]+ 164.01083 130.1
[M+H-H2O]+ 108.04494 117.2
[M+HCOO]- 170.04588 146.1
[M+CH3COO]- 184.06153 166.3
[M+Na-2H]- 146.02234 128.7
[M]+ 125.04713 122.6
[M]- 125.04822 122.6
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