CID 477862

Schembl6905079

Structural Information

Molecular Formula
C16H12ClFN4O
SMILES
C1C(C1NC(=O)NC2=NC=C(C=C2)C#N)C3=C(C=CC=C3Cl)F
InChI
InChI=1S/C16H12ClFN4O/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
SFNLTWLVKGTKEE-UHFFFAOYSA-N
Compound name
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

330.06836 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07564 168.1
[M+Na]+ 353.05758 183.8
[M-H]- 329.06108 175.5
[M+NH4]+ 348.10218 177.0
[M+K]+ 369.03152 173.0
[M+H-H2O]+ 313.06562 155.8
[M+HCOO]- 375.06656 185.3
[M+CH3COO]- 389.08221 178.7
[M+Na-2H]- 351.04303 172.4
[M]+ 330.06781 166.9
[M]- 330.06891 166.9
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

patents stripe