CID 9910486

Sb-705498

Structural Information

Molecular Formula
C17H16BrF3N4O
SMILES
C1CN(C[C@@H]1NC(=O)NC2=CC=CC=C2Br)C3=NC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1
InChIKey
JYILLRHXRVTRSH-GFCCVEGCSA-N
Compound name
1-(2-bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]urea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

41
References

91
Patents

428.04596 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.05324 192.4
[M+Na]+ 451.03518 200.9
[M-H]- 427.03868 198.0
[M+NH4]+ 446.07978 204.3
[M+K]+ 467.00912 187.4
[M+H-H2O]+ 411.04322 186.4
[M+HCOO]- 473.04416 206.8
[M+CH3COO]- 487.05981 222.3
[M+Na-2H]- 449.02063 194.1
[M]+ 428.04541 203.8
[M]- 428.04651 203.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe