CID 16073606

Chembl385449

Structural Information

Molecular Formula
C20H22BrN5OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C)Br)CNC
InChI
InChI=1S/C20H22BrN5OS/c1-13-4-7-15(8-5-13)26-18(11-22-3)24-25-20(26)28-12-19(27)23-17-9-6-14(2)10-16(17)21/h4-10,22H,11-12H2,1-3H3,(H,23,27)
InChIKey
QDIWQTJSMJPEDO-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[[5-(methylaminomethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.07285 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.08013 190.3
[M+Na]+ 482.06207 201.4
[M-H]- 458.06557 199.5
[M+NH4]+ 477.10667 201.6
[M+K]+ 498.03601 186.7
[M+H-H2O]+ 442.07011 186.8
[M+HCOO]- 504.07105 205.5
[M+CH3COO]- 518.08670 231.2
[M+Na-2H]- 480.04752 191.4
[M]+ 459.07230 212.6
[M]- 459.07340 212.6
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

No patent data available for this compound.