CID 477861

Schembl6907454

Structural Information

Molecular Formula
C15H12BrF2N3O
SMILES
C1[C@H]([C@@H]1NC(=O)NC2=NC=C(C=C2)Br)C3=C(C=CC=C3F)F
InChI
InChI=1S/C15H12BrF2N3O/c16-8-4-5-13(19-7-8)21-15(22)20-12-6-9(12)14-10(17)2-1-3-11(14)18/h1-5,7,9,12H,6H2,(H2,19,20,21,22)/t9-,12-/m1/s1
InChIKey
ARWIZICFUJORJD-BXKDBHETSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

367.01318 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.02046 171.1
[M+Na]+ 390.00240 183.4
[M-H]- 366.00590 180.0
[M+NH4]+ 385.04700 181.3
[M+K]+ 405.97634 169.0
[M+H-H2O]+ 350.01044 166.5
[M+HCOO]- 412.01138 191.3
[M+CH3COO]- 426.02703 216.8
[M+Na-2H]- 387.98785 175.4
[M]+ 367.01263 187.9
[M]- 367.01373 187.9
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