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

26
Patents

153.07898 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.08626 132.7
[M+Na]+ 176.06820 139.7
[M-H]- 152.07170 133.6
[M+NH4]+ 171.11280 153.3
[M+K]+ 192.04214 138.7
[M+H-H2O]+ 136.07624 126.7
[M+HCOO]- 198.07718 154.1
[M+CH3COO]- 212.09283 173.2
[M+Na-2H]- 174.05365 136.1
[M]+ 153.07843 132.4
[M]- 153.07953 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