CID 16728257

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

Structural Information

Molecular Formula
C29H31BrClN5O2S
SMILES
CCCCCCNC(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C4=CC=CC=C43)CC)Br)Cl
InChI
InChI=1S/C29H31BrClN5O2S/c1-3-5-6-9-16-32-27(38)20-12-14-24(23(31)17-20)33-26(37)18-39-29-35-34-28(30)36(29)25-15-13-19(4-2)21-10-7-8-11-22(21)25/h7-8,10-15,17H,3-6,9,16,18H2,1-2H3,(H,32,38)(H,33,37)
InChIKey
UPLWVKVBOGCUFD-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-hexylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.10706 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.11434 230.7
[M+Na]+ 650.09628 240.4
[M-H]- 626.09978 239.8
[M+NH4]+ 645.14088 236.9
[M+K]+ 666.07022 224.3
[M+H-H2O]+ 610.10432 226.7
[M+HCOO]- 672.10526 238.8
[M+CH3COO]- 686.12091 258.3
[M+Na-2H]- 648.08173 229.9
[M]+ 627.10651 257.9
[M]- 627.10761 257.9
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.