CID 2421122

736949-14-7

Structural Information

Molecular Formula
C17H13F3N2O2
SMILES
CC1=CC(=C(N1C2=CC=CC(=C2)C(F)(F)F)C)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C17H13F3N2O2/c1-10-6-12(7-13(9-21)16(23)24)11(2)22(10)15-5-3-4-14(8-15)17(18,19)20/h3-8H,1-2H3,(H,23,24)/b13-7+
InChIKey
XVDPUDQRMRIJHA-NTUHNPAUSA-N
Compound name
(E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.09293 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10021 175.1
[M+Na]+ 357.08215 185.4
[M-H]- 333.08565 174.8
[M+NH4]+ 352.12675 187.0
[M+K]+ 373.05609 179.3
[M+H-H2O]+ 317.09019 159.1
[M+HCOO]- 379.09113 187.3
[M+CH3COO]- 393.10678 217.5
[M+Na-2H]- 355.06760 172.4
[M]+ 334.09238 167.0
[M]- 334.09348 167.0
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.