CID 1390027

477329-74-1

Structural Information

Molecular Formula
C22H17BrFN5OS
SMILES
CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)F
InChI
InChI=1S/C22H17BrFN5OS/c1-14-2-5-17(12-19(14)24)26-20(30)13-31-22-28-27-21(15-8-10-25-11-9-15)29(22)18-6-3-16(23)4-7-18/h2-12H,13H2,1H3,(H,26,30)
InChIKey
KXFHKIMLPLHLJB-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.03214 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.03942 197.5
[M+Na]+ 520.02136 209.8
[M-H]- 496.02486 207.3
[M+NH4]+ 515.06596 205.8
[M+K]+ 535.99530 194.5
[M+H-H2O]+ 480.02940 193.2
[M+HCOO]- 542.03034 210.3
[M+CH3COO]- 556.04599 208.0
[M+Na-2H]- 518.00681 198.6
[M]+ 497.03159 218.1
[M]- 497.03269 218.1
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.