CID 16222019

4-[[2-[[5-bromo-4-(4-cyclobutyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoic acid

Structural Information

Molecular Formula
C25H20BrClN4O3S
SMILES
C1CC(C1)C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)C(=O)O)Cl
InChI
InChI=1S/C25H20BrClN4O3S/c26-24-29-30-25(35-13-22(32)28-20-10-8-15(23(33)34)12-19(20)27)31(24)21-11-9-16(14-4-3-5-14)17-6-1-2-7-18(17)21/h1-2,6-12,14H,3-5,13H2,(H,28,32)(H,33,34)
InChIKey
WNVDDWNRGNXLRC-UHFFFAOYSA-N
Compound name
4-[[2-[[5-bromo-4-(4-cyclobutylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.0128 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.02008 202.7
[M+Na]+ 593.00202 211.8
[M-H]- 569.00552 213.0
[M+NH4]+ 588.04662 204.4
[M+K]+ 608.97596 201.1
[M+H-H2O]+ 553.01006 194.4
[M+HCOO]- 615.01100 208.6
[M+CH3COO]- 629.02665 211.5
[M+Na-2H]- 590.98747 202.7
[M]+ 570.01225 233.6
[M]- 570.01335 233.6
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.