CID 1386287

477332-88-0

Structural Information

Molecular Formula
C21H14BrF2N5OS
SMILES
C1=CC(=CC=C1N2C(=NN=C2SCC(=O)NC3=CC(=C(C=C3)F)F)C4=CC=NC=C4)Br
InChI
InChI=1S/C21H14BrF2N5OS/c22-14-1-4-16(5-2-14)29-20(13-7-9-25-10-8-13)27-28-21(29)31-12-19(30)26-15-3-6-17(23)18(24)11-15/h1-11H,12H2,(H,26,30)
InChIKey
RBYBABWBEXENMW-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.00705 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.01433 196.7
[M+Na]+ 523.99627 209.5
[M-H]- 499.99977 205.4
[M+NH4]+ 519.04087 204.8
[M+K]+ 539.97021 193.9
[M+H-H2O]+ 484.00431 191.7
[M+HCOO]- 546.00525 208.8
[M+CH3COO]- 560.02090 207.0
[M+Na-2H]- 521.98172 197.6
[M]+ 501.00650 216.2
[M]- 501.00760 216.2
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.