CID 73553777

Methyl 5-(hydroxymethyl)-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C7H9NO3
SMILES
COC(=O)C1=CC=C(N1)CO
InChI
InChI=1S/C7H9NO3/c1-11-7(10)6-3-2-5(4-9)8-6/h2-3,8-9H,4H2,1H3
InChIKey
DHDONCFFVGHCET-UHFFFAOYSA-N
Compound name
methyl 5-(hydroxymethyl)-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

155.05824 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.06552 130.8
[M+Na]+ 178.04746 139.0
[M-H]- 154.05096 130.8
[M+NH4]+ 173.09206 151.0
[M+K]+ 194.02140 137.3
[M+H-H2O]+ 138.05550 125.3
[M+HCOO]- 200.05644 152.3
[M+CH3COO]- 214.07209 169.3
[M+Na-2H]- 176.03291 134.8
[M]+ 155.05769 130.7
[M]- 155.05879 130.7
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