CID 957070

137025-10-6

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

C1=CN(C=C1)CC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C12H11NO2/c14-12(15)11-5-3-10(4-6-11)9-13-7-1-2-8-13/h1-8H,9H2,(H,14,15)

InChIKey

BVJRENXLDBXRHV-UHFFFAOYSA-N

Compound name

4-(pyrrol-1-ylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7
Patents: 201.07898 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	202.086256	142.7
[M+Na]+	224.068198	150.5
[M-H]-	200.071704	147.1
[M+NH4]+	219.112803	161.3
[M+K]+	240.042138	147.3
[M+H-H2O]+	184.076240	135.6
[M+HCOO]-	246.077181	165.4
[M+CH3COO]-	260.092831	181.1
[M+Na-2H]-	222.053646	146.9
[M]+	201.07843142	142.4
[M]-	201.07952858	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe