CID 16728264

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

Structural Information

Molecular Formula
C26H22BrClN6O2S
SMILES
CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)NCCC#N)Cl
InChI
InChI=1S/C26H22BrClN6O2S/c1-2-16-9-11-22(19-7-4-3-6-18(16)19)34-25(27)32-33-26(34)37-15-23(35)31-21-10-8-17(14-20(21)28)24(36)30-13-5-12-29/h3-4,6-11,14H,2,5,13,15H2,1H3,(H,30,36)(H,31,35)
InChIKey
UHFOBJDBEXGVAO-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-cyanoethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.0397 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.04698 224.6
[M+Na]+ 619.02892 237.2
[M-H]- 595.03242 230.1
[M+NH4]+ 614.07352 230.3
[M+K]+ 635.00286 220.6
[M+H-H2O]+ 579.03696 213.9
[M+HCOO]- 641.03790 232.4
[M+CH3COO]- 655.05355 231.1
[M+Na-2H]- 617.01437 223.9
[M]+ 596.03915 242.4
[M]- 596.04025 242.4
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.