CID 90486688

1,2-bis(3-trifluoromethylphenylureido)ethane

Structural Information

Molecular Formula
C18H16F6N4O2
SMILES
C1=CC(=CC(=C1)NC(=O)NCCNC(=O)NC2=CC=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C18H16F6N4O2/c19-17(20,21)11-3-1-5-13(9-11)27-15(29)25-7-8-26-16(30)28-14-6-2-4-12(10-14)18(22,23)24/h1-6,9-10H,7-8H2,(H2,25,27,29)(H2,26,28,30)
InChIKey
KQAUTFQDLXFORG-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.11774 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12502 193.1
[M+Na]+ 457.10696 197.8
[M-H]- 433.11046 191.7
[M+NH4]+ 452.15156 201.1
[M+K]+ 473.08090 192.9
[M+H-H2O]+ 417.11500 179.3
[M+HCOO]- 479.11594 209.3
[M+CH3COO]- 493.13159 234.1
[M+Na-2H]- 455.09241 195.4
[M]+ 434.11719 183.3
[M]- 434.11829 183.3
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.