CID 461172

162152-10-5

Structural Information

Molecular Formula
C15H14FNO3
SMILES
CC1=C(C(=C(N1C)C)C(=O)O)C(=O)C2=CC=CC=C2F
InChI
InChI=1S/C15H14FNO3/c1-8-12(13(15(19)20)9(2)17(8)3)14(18)10-6-4-5-7-11(10)16/h4-7H,1-3H3,(H,19,20)
InChIKey
NLADLDNVBRFAIK-UHFFFAOYSA-N
Compound name
4-(2-fluorobenzoyl)-1,2,5-trimethylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.09576 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10304 158.7
[M+Na]+ 298.08498 168.8
[M-H]- 274.08848 162.9
[M+NH4]+ 293.12958 175.3
[M+K]+ 314.05892 165.0
[M+H-H2O]+ 258.09302 151.3
[M+HCOO]- 320.09396 178.7
[M+CH3COO]- 334.10961 199.9
[M+Na-2H]- 296.07043 157.1
[M]+ 275.09521 160.2
[M]- 275.09631 160.2
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.