CID 18627068

406728-86-7

Structural Information

Molecular Formula
C12H10FNO2
SMILES
C1=CN(C(=C1)C(=O)O)CC2=CC=C(C=C2)F
InChI
InChI=1S/C12H10FNO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h1-7H,8H2,(H,15,16)
InChIKey
PDFAKAUXPIKVFC-UHFFFAOYSA-N
Compound name
1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

219.06955 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.076826 144.8
[M+Na]+ 242.058768 153.6
[M-H]- 218.062274 148.2
[M+NH4]+ 237.103373 163.0
[M+K]+ 258.032708 149.9
[M+H-H2O]+ 202.066810 137.0
[M+HCOO]- 264.067751 166.5
[M+CH3COO]- 278.083401 185.0
[M+Na-2H]- 240.044216 147.8
[M]+ 219.06900142 143.9
[M]- 219.07009858 143.9
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