CID 66410543

Methyl 3-(3-formyl-1h-pyrrol-1-yl)propanoate

Structural Information

Molecular Formula
C9H11NO3
SMILES
COC(=O)CCN1C=CC(=C1)C=O
InChI
InChI=1S/C9H11NO3/c1-13-9(12)3-5-10-4-2-8(6-10)7-11/h2,4,6-7H,3,5H2,1H3
InChIKey
PNVBCGZDDQKZDD-UHFFFAOYSA-N
Compound name
methyl 3-(3-formylpyrrol-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

181.0739 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 137.2
[M+Na]+ 204.06312 145.7
[M-H]- 180.06662 139.7
[M+NH4]+ 199.10772 157.7
[M+K]+ 220.03706 144.8
[M+H-H2O]+ 164.07116 131.0
[M+HCOO]- 226.07210 161.3
[M+CH3COO]- 240.08775 179.6
[M+Na-2H]- 202.04857 141.2
[M]+ 181.07335 140.9
[M]- 181.07445 140.9
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

patents stripe