CID 135849846

Brn 5684181

Structural Information

Molecular Formula
C26H23Br2N5O4S
SMILES
CCOC1=CC=C(C=C1)NC(=O)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)C)C4=C(C(=CC(=C4)Br)Br)O
InChI
InChI=1S/C26H23Br2N5O4S/c1-3-37-19-10-6-17(7-11-19)29-25(36)30-22(34)14-38-26-32-31-24(20-12-16(27)13-21(28)23(20)35)33(26)18-8-4-15(2)5-9-18/h4-13,35H,3,14H2,1-2H3,(H2,29,30,34,36)
InChIKey
OMOQENHNAQOSPP-UHFFFAOYSA-N
Compound name
2-[[5-(3,5-dibromo-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)carbamoyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.98376 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.99104 201.3
[M+Na]+ 681.97298 208.2
[M-H]- 657.97648 211.2
[M+NH4]+ 677.01758 206.2
[M+K]+ 697.94692 192.3
[M+H-H2O]+ 641.98102 205.9
[M+HCOO]- 703.98196 210.0
[M+CH3COO]- 717.99761 253.9
[M+Na-2H]- 679.95843 201.7
[M]+ 658.98321 238.1
[M]- 658.98431 238.1
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.