CID 16073602

Chembl212020

Structural Information

Molecular Formula
C21H21BrN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C)Br)C4CC4
InChI
InChI=1S/C21H21BrN4OS/c1-13-3-8-16(9-4-13)26-20(15-6-7-15)24-25-21(26)28-12-19(27)23-18-10-5-14(2)11-17(18)22/h3-5,8-11,15H,6-7,12H2,1-2H3,(H,23,27)
InChIKey
IZWCOFMYYMZZTQ-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[[5-cyclopropyl-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

456.06195 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.06923 190.1
[M+Na]+ 479.05117 203.4
[M-H]- 455.05467 202.1
[M+NH4]+ 474.09577 197.6
[M+K]+ 495.02511 188.2
[M+H-H2O]+ 439.05921 187.9
[M+HCOO]- 501.06015 205.3
[M+CH3COO]- 515.07580 201.4
[M+Na-2H]- 477.03662 190.2
[M]+ 456.06140 213.3
[M]- 456.06250 213.3
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

No patent data available for this compound.