CID 4713720

Chembl213537

Structural Information

Molecular Formula
C18H17BrN4OS
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C)Br
InChI
InChI=1S/C18H17BrN4OS/c1-12-8-9-16(15(19)10-12)20-17(24)11-25-18-22-21-13(2)23(18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,24)
InChIKey
XMKNTAPBMSBGCL-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

416.03064 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.03792 179.2
[M+Na]+ 439.01986 191.6
[M-H]- 415.02336 188.6
[M+NH4]+ 434.06446 192.4
[M+K]+ 454.99380 177.6
[M+H-H2O]+ 399.02790 176.8
[M+HCOO]- 461.02884 194.3
[M+CH3COO]- 475.04449 191.7
[M+Na-2H]- 437.00531 181.1
[M]+ 416.03009 201.3
[M]- 416.03119 201.3
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