CID 16077952

Acetamide, n-[4-(3-buten-1-ynyl)-2-chlorophenyl]-2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

Molecular Formula
C22H17Cl2N5OS
SMILES
C=CC#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl
InChI
InChI=1S/C22H17Cl2N5OS/c1-2-3-4-14-5-9-19(17(23)11-14)25-21(30)13-31-22-26-27-28-29(22)20-10-8-16(12-18(20)24)15-6-7-15/h2,5,8-12,15H,1,6-7,13H2,(H,25,30)
InChIKey
XHTNBYZNOVEJPP-UHFFFAOYSA-N
Compound name
N-(4-but-3-en-1-ynyl-2-chlorophenyl)-2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.0531 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.06038 201.1
[M+Na]+ 492.04232 217.2
[M-H]- 468.04582 206.1
[M+NH4]+ 487.08692 203.9
[M+K]+ 508.01626 203.2
[M+H-H2O]+ 452.05036 187.6
[M+HCOO]- 514.05130 203.8
[M+CH3COO]- 528.06695 207.9
[M+Na-2H]- 490.02777 197.8
[M]+ 469.05255 203.4
[M]- 469.05365 203.4
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.