CID 21857593

Ethyl 5-(hydroxymethyl)-2-methyl-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C9H13NO3
SMILES
CCOC(=O)C1=C(NC(=C1)CO)C
InChI
InChI=1S/C9H13NO3/c1-3-13-9(12)8-4-7(5-11)10-6(8)2/h4,10-11H,3,5H2,1-2H3
InChIKey
QRKPZBXFQUGECX-UHFFFAOYSA-N
Compound name
ethyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.08954 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.096816 139.5
[M+Na]+ 206.078758 147.7
[M-H]- 182.082264 139.5
[M+NH4]+ 201.123363 158.9
[M+K]+ 222.052698 145.6
[M+H-H2O]+ 166.086800 133.9
[M+HCOO]- 228.087741 160.3
[M+CH3COO]- 242.103391 176.5
[M+Na-2H]- 204.064206 141.8
[M]+ 183.08899142 140.5
[M]- 183.09008858 140.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.