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]+ 184.09682 139.5
[M+Na]+ 206.07876 147.7
[M-H]- 182.08226 139.5
[M+NH4]+ 201.12336 158.9
[M+K]+ 222.05270 145.6
[M+H-H2O]+ 166.08680 133.9
[M+HCOO]- 228.08774 160.3
[M+CH3COO]- 242.10339 176.5
[M+Na-2H]- 204.06421 141.8
[M]+ 183.08899 140.5
[M]- 183.09009 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.