CID 90486728

668-542-6

Structural Information

Molecular Formula
C26H20F3N4O2
SMILES
C1=CC=C(C=C1)C2=NC=[N+](C=C2)CC(=O)C3=CC=C(C=C3)NC(=O)NC4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C26H19F3N4O2/c27-26(28,29)20-7-4-8-22(15-20)32-25(35)31-21-11-9-19(10-12-21)24(34)16-33-14-13-23(30-17-33)18-5-2-1-3-6-18/h1-15,17H,16H2,(H-,31,32,34,35)/p+1
InChIKey
VHHYJVBCZYGSGI-UHFFFAOYSA-O
Compound name
1-[4-[2-(4-phenylpyrimidin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.15384 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.16112 215.2
[M+Na]+ 500.14306 219.6
[M-H]- 476.14656 221.0
[M+NH4]+ 495.18766 217.7
[M+K]+ 516.11700 206.2
[M+H-H2O]+ 460.15110 202.0
[M+HCOO]- 522.15204 230.3
[M+CH3COO]- 536.16769 231.8
[M+Na-2H]- 498.12851 220.4
[M]+ 477.15329 208.8
[M]- 477.15439 208.8
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.