CID 3245457

909089-31-2

Structural Information

Molecular Formula
C12H10FNO2
SMILES
C1=CC=C(C(=C1)CN2C=CC=C2C(=O)O)F
InChI
InChI=1S/C12H10FNO2/c13-10-5-2-1-4-9(10)8-14-7-3-6-11(14)12(15)16/h1-7H,8H2,(H,15,16)
InChIKey
UDNVGFDEHXDBNX-UHFFFAOYSA-N
Compound name
1-[(2-fluorophenyl)methyl]pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

219.06955 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.07683 144.8
[M+Na]+ 242.05877 153.6
[M-H]- 218.06227 148.2
[M+NH4]+ 237.10337 163.0
[M+K]+ 258.03271 149.9
[M+H-H2O]+ 202.06681 137.0
[M+HCOO]- 264.06775 166.5
[M+CH3COO]- 278.08340 185.0
[M+Na-2H]- 240.04422 147.8
[M]+ 219.06900 143.9
[M]- 219.07010 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

literature stripe

Patent stripe

patents stripe