CID 1025330

Dc_ac50

Structural Information

Molecular Formula
C17H12BrF2N3OS
SMILES
C1CC2=CC3=C(N=C2C1)SC(=C3N)C(=O)NC4=C(C=C(C=C4Br)F)F
InChI
InChI=1S/C17H12BrF2N3OS/c18-10-5-8(19)6-11(20)14(10)23-16(24)15-13(21)9-4-7-2-1-3-12(7)22-17(9)25-15/h4-6H,1-3,21H2,(H,23,24)
InChIKey
DFNOJNBNTVQPCA-UHFFFAOYSA-N
Compound name
6-amino-N-(2-bromo-4,6-difluorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

422.98526 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.99254 183.9
[M+Na]+ 445.97448 198.4
[M-H]- 421.97798 192.4
[M+NH4]+ 441.01908 202.8
[M+K]+ 461.94842 184.4
[M+H-H2O]+ 405.98252 182.4
[M+HCOO]- 467.98346 198.9
[M+CH3COO]- 481.99911 196.7
[M+Na-2H]- 443.95993 184.2
[M]+ 422.98471 203.3
[M]- 422.98581 203.3
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