CID 2421129

736949-15-8

Structural Information

Molecular Formula
C16H13FN2O2
SMILES
CC1=CC(=C(N1C2=CC=CC=C2F)C)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C16H13FN2O2/c1-10-7-12(8-13(9-18)16(20)21)11(2)19(10)15-6-4-3-5-14(15)17/h3-8H,1-2H3,(H,20,21)/b13-8+
InChIKey
GWHMXMMDGPZBAN-MDWZMJQESA-N
Compound name
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.0961 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.10338 166.2
[M+Na]+ 307.08532 176.7
[M-H]- 283.08882 168.4
[M+NH4]+ 302.12992 180.1
[M+K]+ 323.05926 170.8
[M+H-H2O]+ 267.09336 151.4
[M+HCOO]- 329.09430 182.1
[M+CH3COO]- 343.10995 210.3
[M+Na-2H]- 305.07077 164.2
[M]+ 284.09555 160.5
[M]- 284.09665 160.5
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.