CID 53621903

4-(2,5-dihydro-1h-pyrrol-1-yl)benzoic acid

Structural Information

Molecular Formula
C11H11NO2
SMILES
C1C=CCN1C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H11NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h1-6H,7-8H2,(H,13,14)
InChIKey
CIPIDQRZVASIGN-UHFFFAOYSA-N
Compound name
4-(2,5-dihydropyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.07898 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.086256 139.7
[M+Na]+ 212.068198 146.9
[M-H]- 188.071704 143.9
[M+NH4]+ 207.112803 158.7
[M+K]+ 228.042138 144.1
[M+H-H2O]+ 172.076240 132.8
[M+HCOO]- 234.077181 161.3
[M+CH3COO]- 248.092831 178.4
[M+Na-2H]- 210.053646 143.5
[M]+ 189.07843142 137.6
[M]- 189.07952858 137.6
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

No patent data available for this compound.