CID 16073608

Chembl380067

Structural Information

Molecular Formula
C20H21BrN4O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C)Br)COC
InChI
InChI=1S/C20H21BrN4O2S/c1-13-4-7-15(8-5-13)25-18(11-27-3)23-24-20(25)28-12-19(26)22-17-9-6-14(2)10-16(17)21/h4-10H,11-12H2,1-3H3,(H,22,26)
InChIKey
AAHZSROHRRQNQS-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[[5-(methoxymethyl)-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

460.05685 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.06413 190.5
[M+Na]+ 483.04607 202.3
[M-H]- 459.04957 199.8
[M+NH4]+ 478.09067 202.0
[M+K]+ 499.02001 188.6
[M+H-H2O]+ 443.05411 187.6
[M+HCOO]- 505.05505 205.0
[M+CH3COO]- 519.07070 228.4
[M+Na-2H]- 481.03152 190.9
[M]+ 460.05630 214.7
[M]- 460.05740 214.7
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.