CID 90486730

668-541-0

Structural Information

Molecular Formula
C27H22F3N4O2
SMILES
CC1=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/C27H21F3N4O2/c1-18-5-7-19(8-6-18)24-13-14-34(17-31-24)16-25(35)20-9-11-22(12-10-20)32-26(36)33-23-4-2-3-21(15-23)27(28,29)30/h2-15,17H,16H2,1H3,(H-,32,33,35,36)/p+1
InChIKey
FMDHPBAHYWFTHW-UHFFFAOYSA-O
Compound name
1-[4-[2-[4-(4-methylphenyl)pyrimidin-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

491.1695 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.17678 220.7
[M+Na]+ 514.15872 225.5
[M-H]- 490.16222 226.7
[M+NH4]+ 509.20332 222.9
[M+K]+ 530.13266 212.1
[M+H-H2O]+ 474.16676 207.4
[M+HCOO]- 536.16770 235.4
[M+CH3COO]- 550.18335 235.9
[M+Na-2H]- 512.14417 224.5
[M]+ 491.16895 215.0
[M]- 491.17005 215.0
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.