CID 207058

M-isophthalotoluidide, alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-4-hydroxy-

Structural Information

Molecular Formula
C22H14F6N2O3
SMILES
C1=CC(=CC(=C1)NC(=O)C2=CC(=C(C=C2)O)C(=O)NC3=CC=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C22H14F6N2O3/c23-21(24,25)13-3-1-5-15(10-13)29-19(32)12-7-8-18(31)17(9-12)20(33)30-16-6-2-4-14(11-16)22(26,27)28/h1-11,31H,(H,29,32)(H,30,33)
InChIKey
PBMASPAGPGDPIZ-UHFFFAOYSA-N
Compound name
4-hydroxy-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.09085 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.09813 203.9
[M+Na]+ 491.08007 210.8
[M-H]- 467.08357 204.8
[M+NH4]+ 486.12467 210.2
[M+K]+ 507.05401 204.3
[M+H-H2O]+ 451.08811 189.7
[M+HCOO]- 513.08905 216.4
[M+CH3COO]- 527.10470 235.2
[M+Na-2H]- 489.06552 203.9
[M]+ 468.09030 195.0
[M]- 468.09140 195.0
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.