CID 16077916

Chembl393191

Structural Information

Molecular Formula
C20H15Cl2N5OS
SMILES
C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl
InChI
InChI=1S/C20H15Cl2N5OS/c1-2-12-3-7-17(15(21)9-12)23-19(28)11-29-20-24-25-26-27(20)18-8-6-14(10-16(18)22)13-4-5-13/h1,3,6-10,13H,4-5,11H2,(H,23,28)
InChIKey
ULVQHUJNLXHURY-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-ethynylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.03745 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.04473 192.4
[M+Na]+ 466.02667 209.0
[M-H]- 442.03017 197.7
[M+NH4]+ 461.07127 196.1
[M+K]+ 482.00061 195.9
[M+H-H2O]+ 426.03471 179.2
[M+HCOO]- 488.03565 195.6
[M+CH3COO]- 502.05130 200.1
[M+Na-2H]- 464.01212 190.1
[M]+ 443.03690 194.9
[M]- 443.03800 194.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.