CID 12828793

3-(1h-pyrrol-1-yl)butanoic acid

Structural Information

Molecular Formula
C8H11NO2
SMILES
CC(CC(=O)O)N1C=CC=C1
InChI
InChI=1S/C8H11NO2/c1-7(6-8(10)11)9-4-2-3-5-9/h2-5,7H,6H2,1H3,(H,10,11)
InChIKey
XNVBCXDROBEFKR-UHFFFAOYSA-N
Compound name
3-pyrrol-1-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

153.07898 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.086256 132.7
[M+Na]+ 176.068198 139.7
[M-H]- 152.071704 133.6
[M+NH4]+ 171.112803 153.3
[M+K]+ 192.042138 138.7
[M+H-H2O]+ 136.076240 126.7
[M+HCOO]- 198.077181 154.1
[M+CH3COO]- 212.092831 173.2
[M+Na-2H]- 174.053646 136.1
[M]+ 153.07843142 132.4
[M]- 153.07952858 132.4
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