CID 16077954

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(4-piperazin-1-ylbut-1-ynyl)phenyl]acetamide

Structural Information

Molecular Formula
C26H27Cl2N7OS
SMILES
C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C#CCCN5CCNCC5)Cl)Cl
InChI
InChI=1S/C26H27Cl2N7OS/c27-21-15-18(3-1-2-12-34-13-10-29-11-14-34)4-8-23(21)30-25(36)17-37-26-31-32-33-35(26)24-9-7-20(16-22(24)28)19-5-6-19/h4,7-9,15-16,19,29H,2,5-6,10-14,17H2,(H,30,36)
InChIKey
YMLKBVHEBNTYFR-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(4-piperazin-1-ylbut-1-ynyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.1375 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.14478 213.0
[M+Na]+ 578.12672 225.1
[M-H]- 554.13022 215.1
[M+NH4]+ 573.17132 209.2
[M+K]+ 594.10066 210.4
[M+H-H2O]+ 538.13476 197.7
[M+HCOO]- 600.13570 208.8
[M+CH3COO]- 614.15135 216.0
[M+Na-2H]- 576.11217 207.9
[M]+ 555.13695 210.5
[M]- 555.13805 210.5
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.