CID 90486697

1,1'-(1,4-phenylene)bis(3-(3-(trifluoromethyl)phenyl)urea)

Structural Information

Molecular Formula
C22H16F6N4O2
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)NC(=O)NC3=CC=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C22H16F6N4O2/c23-21(24,25)13-3-1-5-17(11-13)31-19(33)29-15-7-9-16(10-8-15)30-20(34)32-18-6-2-4-14(12-18)22(26,27)28/h1-12H,(H2,29,31,33)(H2,30,32,34)
InChIKey
WWCDZCMBPLTGRG-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethyl)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.11774 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.12502 205.9
[M+Na]+ 505.10696 211.0
[M-H]- 481.11046 207.7
[M+NH4]+ 500.15156 211.6
[M+K]+ 521.08090 204.9
[M+H-H2O]+ 465.11500 190.9
[M+HCOO]- 527.11594 221.9
[M+CH3COO]- 541.13159 243.0
[M+Na-2H]- 503.09241 208.3
[M]+ 482.11719 195.8
[M]- 482.11829 195.8
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.