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]+ 198.07608 141.8
[M+Na]+ 220.05802 149.0
[M-H]- 196.06152 141.5
[M+NH4]+ 215.10262 160.0
[M+K]+ 236.03196 147.3
[M+H-H2O]+ 180.06606 135.8
[M+HCOO]- 242.06700 162.0
[M+CH3COO]- 256.08265 177.5
[M+Na-2H]- 218.04347 143.6
[M]+ 197.06825 142.4
[M]- 197.06935 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