CID 135849847

Brn 5683156

Structural Information

Molecular Formula
C25H21Br2N5O4S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC(=O)NC3=CC(=CC=C3)OC)C4=C(C(=CC(=C4)Br)Br)O
InChI
InChI=1S/C25H21Br2N5O4S/c1-14-6-8-17(9-7-14)32-23(19-10-15(26)11-20(27)22(19)34)30-31-25(32)37-13-21(33)29-24(35)28-16-4-3-5-18(12-16)36-2/h3-12,34H,13H2,1-2H3,(H2,28,29,33,35)
InChIKey
BVWWZLPFQLNXAT-UHFFFAOYSA-N
Compound name
2-[[5-(3,5-dibromo-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)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 197.8
[M+Na]+ 667.95732 205.2
[M-H]- 643.96082 207.9
[M+NH4]+ 663.00192 203.2
[M+K]+ 683.93126 189.3
[M+H-H2O]+ 627.96536 202.6
[M+HCOO]- 689.96630 206.8
[M+CH3COO]- 703.98195 251.9
[M+Na-2H]- 665.94277 198.6
[M]+ 644.96755 234.5
[M]- 644.96865 234.5
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.