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]+ 190.08626 139.7
[M+Na]+ 212.06820 146.9
[M-H]- 188.07170 143.9
[M+NH4]+ 207.11280 158.7
[M+K]+ 228.04214 144.1
[M+H-H2O]+ 172.07624 132.8
[M+HCOO]- 234.07718 161.3
[M+CH3COO]- 248.09283 178.4
[M+Na-2H]- 210.05365 143.5
[M]+ 189.07843 137.6
[M]- 189.07953 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.