CID 529487

3-(2-formyl-1h-pyrrol-1-yl)propanoic acid

Structural Information

Molecular Formula
C8H9NO3
SMILES
C1=CN(C(=C1)C=O)CCC(=O)O
InChI
InChI=1S/C8H9NO3/c10-6-7-2-1-4-9(7)5-3-8(11)12/h1-2,4,6H,3,5H2,(H,11,12)
InChIKey
TYZFIRIWLBTRQJ-UHFFFAOYSA-N
Compound name
3-(2-formylpyrrol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

167.05824 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 133.2
[M+Na]+ 190.04746 141.6
[M-H]- 166.05096 134.4
[M+NH4]+ 185.09206 153.4
[M+K]+ 206.02140 140.0
[M+H-H2O]+ 150.05550 127.3
[M+HCOO]- 212.05644 156.0
[M+CH3COO]- 226.07209 174.6
[M+Na-2H]- 188.03291 137.2
[M]+ 167.05769 134.7
[M]- 167.05879 134.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe