CID 3703412

618432-51-2

Structural Information

Molecular Formula
C24H21Br2N5O2S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3Br)C)Br)C4=CN=CC=C4
InChI
InChI=1S/C24H21Br2N5O2S/c1-3-33-18-8-6-17(7-9-18)31-23(16-5-4-10-27-13-16)29-30-24(31)34-14-21(32)28-22-19(25)11-15(2)12-20(22)26/h4-13H,3,14H2,1-2H3,(H,28,32)
InChIKey
HBKPNZCALCQFPT-UHFFFAOYSA-N
Compound name
N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.9783 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.98558 188.5
[M+Na]+ 623.96752 198.3
[M-H]- 599.97102 199.0
[M+NH4]+ 619.01212 195.8
[M+K]+ 639.94146 182.1
[M+H-H2O]+ 583.97556 194.6
[M+HCOO]- 645.97650 198.2
[M+CH3COO]- 659.99215 198.7
[M+Na-2H]- 621.95297 190.5
[M]+ 600.97775 226.4
[M]- 600.97885 226.4
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.