CID 135849849

Brn 5680229

Structural Information

Molecular Formula
C25H21Br2N5O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC(=O)NC3=CC=CC=C3C)C4=C(C(=CC(=C4)Br)Br)O
InChI
InChI=1S/C25H21Br2N5O3S/c1-14-7-9-17(10-8-14)32-23(18-11-16(26)12-19(27)22(18)34)30-31-25(32)36-13-21(33)29-24(35)28-20-6-4-3-5-15(20)2/h3-12,34H,13H2,1-2H3,(H2,28,29,33,35)
InChIKey
NGSHPSIPAHQOES-UHFFFAOYSA-N
Compound name
2-[[5-(3,5-dibromo-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)carbamoyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.9732 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.98048 196.8
[M+Na]+ 651.96242 204.7
[M-H]- 627.96592 207.0
[M+NH4]+ 647.00702 202.9
[M+K]+ 667.93636 188.1
[M+H-H2O]+ 611.97046 201.8
[M+HCOO]- 673.97140 205.8
[M+CH3COO]- 687.98705 205.7
[M+Na-2H]- 649.94787 197.3
[M]+ 628.97265 232.6
[M]- 628.97375 232.6
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.