CID 16077931

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(3-methylbut-3-en-1-ynyl)phenyl]acetamide

Structural Information

Molecular Formula
C23H19Cl2N5OS
SMILES
CC(=C)C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl
InChI
InChI=1S/C23H19Cl2N5OS/c1-14(2)3-4-15-5-9-20(18(24)11-15)26-22(31)13-32-23-27-28-29-30(23)21-10-8-17(12-19(21)25)16-6-7-16/h5,8-12,16H,1,6-7,13H2,2H3,(H,26,31)
InChIKey
VPRNQUVYTONTKD-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(3-methylbut-3-en-1-ynyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.06873 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.07601 203.4
[M+Na]+ 506.05795 218.7
[M-H]- 482.06145 208.4
[M+NH4]+ 501.10255 205.6
[M+K]+ 522.03189 205.0
[M+H-H2O]+ 466.06599 190.1
[M+HCOO]- 528.06693 205.1
[M+CH3COO]- 542.08258 209.8
[M+Na-2H]- 504.04340 199.1
[M]+ 483.06818 205.6
[M]- 483.06928 205.6
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.