CID 16728262

4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-(2-methoxyethyl)benzamide

Structural Information

Molecular Formula
C26H25BrClN5O3S
SMILES
CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)NCCOC)Cl
InChI
InChI=1S/C26H25BrClN5O3S/c1-3-16-9-11-22(19-7-5-4-6-18(16)19)33-25(27)31-32-26(33)37-15-23(34)30-21-10-8-17(14-20(21)28)24(35)29-12-13-36-2/h4-11,14H,3,12-13,15H2,1-2H3,(H,29,35)(H,30,34)
InChIKey
MAMDHRDEAKPLLJ-UHFFFAOYSA-N
Compound name
4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-methoxyethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

601.055 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.06228 220.3
[M+Na]+ 624.04422 231.0
[M-H]- 600.04772 230.0
[M+NH4]+ 619.08882 227.4
[M+K]+ 640.01816 216.2
[M+H-H2O]+ 584.05226 216.8
[M+HCOO]- 646.05320 229.6
[M+CH3COO]- 660.06885 229.2
[M+Na-2H]- 622.02967 221.3
[M]+ 601.05445 247.9
[M]- 601.05555 247.9
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.