CID 135849851

Brn 5681738

Structural Information

Molecular Formula
C25H21Br2N5O4S
SMILES
CCOC1=CC=C(C=C1)NC(=O)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=C(C(=CC(=C4)Br)Br)O
InChI
InChI=1S/C25H21Br2N5O4S/c1-2-36-18-10-8-16(9-11-18)28-24(35)29-21(33)14-37-25-31-30-23(32(25)17-6-4-3-5-7-17)19-12-15(26)13-20(27)22(19)34/h3-13,34H,2,14H2,1H3,(H2,28,29,33,35)
InChIKey
NUIRNGZGFQEQAN-UHFFFAOYSA-N
Compound name
2-[[5-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-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

644.9681 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.97538 197.1
[M+Na]+ 667.95732 203.9
[M-H]- 643.96082 206.9
[M+NH4]+ 663.00192 202.3
[M+K]+ 683.93126 188.1
[M+H-H2O]+ 627.96536 201.9
[M+HCOO]- 689.96630 206.2
[M+CH3COO]- 703.98195 205.6
[M+Na-2H]- 665.94277 198.5
[M]+ 644.96755 233.5
[M]- 644.96865 233.5
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.