CID 135849845

Brn 5678005

Structural Information

Molecular Formula
C23H16Br2ClN5O3S
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC(=O)NC3=CC=C(C=C3)Cl)C4=C(C(=CC(=C4)Br)Br)O
InChI
InChI=1S/C23H16Br2ClN5O3S/c24-13-10-17(20(33)18(25)11-13)21-29-30-23(31(21)16-4-2-1-3-5-16)35-12-19(32)28-22(34)27-15-8-6-14(26)7-9-15/h1-11,33H,12H2,(H2,27,28,32,34)
InChIKey
JKIXJJSZGTUSPL-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)carbamoyl]-2-[[5-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.9029 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.91018 192.6
[M+Na]+ 657.89212 201.7
[M-H]- 633.89562 203.0
[M+NH4]+ 652.93672 199.3
[M+K]+ 673.86606 184.4
[M+H-H2O]+ 617.90016 198.4
[M+HCOO]- 679.90110 198.7
[M+CH3COO]- 693.91675 201.9
[M+Na-2H]- 655.87757 194.5
[M]+ 634.90235 229.5
[M]- 634.90345 229.5
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.