CID 16728271

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

Structural Information

Molecular Formula
C27H27BrClN5O3S
SMILES
CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)NCCCCO)Cl
InChI
InChI=1S/C27H27BrClN5O3S/c1-2-17-10-12-23(20-8-4-3-7-19(17)20)34-26(28)32-33-27(34)38-16-24(36)31-22-11-9-18(15-21(22)29)25(37)30-13-5-6-14-35/h3-4,7-12,15,35H,2,5-6,13-14,16H2,1H3,(H,30,37)(H,31,36)
InChIKey
DWRFLTWWDQBBOI-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-(4-hydroxybutyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.0707 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.07798 223.1
[M+Na]+ 638.05992 232.8
[M-H]- 614.06342 231.4
[M+NH4]+ 633.10452 229.0
[M+K]+ 654.03386 217.2
[M+H-H2O]+ 598.06796 219.8
[M+HCOO]- 660.06890 230.7
[M+CH3COO]- 674.08455 231.1
[M+Na-2H]- 636.04537 223.5
[M]+ 615.07015 249.5
[M]- 615.07125 249.5
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.