CID 66873987

3-(5-(methoxycarbonyl)-1h-pyrrol-2-yl)propanoic acid

Structural Information

Molecular Formula
C9H11NO4
SMILES
COC(=O)C1=CC=C(N1)CCC(=O)O
InChI
InChI=1S/C9H11NO4/c1-14-9(13)7-4-2-6(10-7)3-5-8(11)12/h2,4,10H,3,5H2,1H3,(H,11,12)
InChIKey
MKIXIQIJLIBXKS-UHFFFAOYSA-N
Compound name
3-(5-methoxycarbonyl-1H-pyrrol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

197.0688 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.076076 141.8
[M+Na]+ 220.058018 149.0
[M-H]- 196.061524 141.5
[M+NH4]+ 215.102623 160.0
[M+K]+ 236.031958 147.3
[M+H-H2O]+ 180.066060 135.8
[M+HCOO]- 242.067001 162.0
[M+CH3COO]- 256.082651 177.5
[M+Na-2H]- 218.043466 143.6
[M]+ 197.06825142 142.4
[M]- 197.06934858 142.4
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