CID 2106672

743440-55-3

Structural Information

Molecular Formula
C17H12ClF3N2O2
SMILES
CC1=CC(=C(N1C2=CC(=C(C=C2)Cl)C(F)(F)F)C)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C17H12ClF3N2O2/c1-9-5-11(6-12(8-22)16(24)25)10(2)23(9)13-3-4-15(18)14(7-13)17(19,20)21/h3-7H,1-2H3,(H,24,25)/b12-6+
InChIKey
MUJGZJLSDPJPEO-WUXMJOGZSA-N
Compound name
(E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.05392 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.06120 179.7
[M+Na]+ 391.04314 191.6
[M-H]- 367.04664 179.8
[M+NH4]+ 386.08774 191.6
[M+K]+ 407.01708 183.9
[M+H-H2O]+ 351.05118 164.6
[M+HCOO]- 413.05212 188.0
[M+CH3COO]- 427.06777 221.9
[M+Na-2H]- 389.02859 176.2
[M]+ 368.05337 174.1
[M]- 368.05447 174.1
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.