CID 16728256

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

Structural Information

Molecular Formula
C27H27BrClN5O2S
SMILES
CCCCNC(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C4=CC=CC=C43)CC)Br)Cl
InChI
InChI=1S/C27H27BrClN5O2S/c1-3-5-14-30-25(36)18-10-12-22(21(29)15-18)31-24(35)16-37-27-33-32-26(28)34(27)23-13-11-17(4-2)19-8-6-7-9-20(19)23/h6-13,15H,3-5,14,16H2,1-2H3,(H,30,36)(H,31,35)
InChIKey
JNEQMDZAABWIAG-UHFFFAOYSA-N
Compound name
4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-butyl-3-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.07574 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.08302 222.7
[M+Na]+ 622.06496 233.4
[M-H]- 598.06846 232.2
[M+NH4]+ 617.10956 230.0
[M+K]+ 638.03890 217.6
[M+H-H2O]+ 582.07300 219.2
[M+HCOO]- 644.07394 231.5
[M+CH3COO]- 658.08959 231.5
[M+Na-2H]- 620.05041 222.9
[M]+ 599.07519 249.5
[M]- 599.07629 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.