CID 477860

1-(5-cyano-2-pyridyl)-3-[2-(2,6-difluorophenyl)cyclopropyl]urea

Structural Information

Molecular Formula
C16H12F2N4O
SMILES
C1C(C1NC(=O)NC2=NC=C(C=C2)C#N)C3=C(C=CC=C3F)F
InChI
InChI=1S/C16H12F2N4O/c17-11-2-1-3-12(18)15(11)10-6-13(10)21-16(23)22-14-5-4-9(7-19)8-20-14/h1-5,8,10,13H,6H2,(H2,20,21,22,23)
InChIKey
LWGAMGNZGLTCHE-UHFFFAOYSA-N
Compound name
1-(5-cyanopyridin-2-yl)-3-[2-(2,6-difluorophenyl)cyclopropyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.09793 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10521 164.4
[M+Na]+ 337.08715 179.3
[M-H]- 313.09065 170.8
[M+NH4]+ 332.13175 173.0
[M+K]+ 353.06109 169.6
[M+H-H2O]+ 297.09519 150.5
[M+HCOO]- 359.09613 184.6
[M+CH3COO]- 373.11178 221.8
[M+Na-2H]- 335.07260 168.6
[M]+ 314.09738 160.2
[M]- 314.09848 160.2
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.