CID 16077951

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

Structural Information

Molecular Formula
C26H26Cl2N6OS
SMILES
C1CCN(C1)CCC#CC2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C5CC5)Cl)Cl
InChI
InChI=1S/C26H26Cl2N6OS/c27-21-15-18(5-1-2-12-33-13-3-4-14-33)6-10-23(21)29-25(35)17-36-26-30-31-32-34(26)24-11-9-20(16-22(24)28)19-7-8-19/h6,9-11,15-16,19H,2-4,7-8,12-14,17H2,(H,29,35)
InChIKey
AQXPRFSEVWXQQJ-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(4-pyrrolidin-1-ylbut-1-ynyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.1266 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.13388 213.8
[M+Na]+ 563.11582 227.6
[M-H]- 539.11932 219.2
[M+NH4]+ 558.16042 214.1
[M+K]+ 579.08976 213.5
[M+H-H2O]+ 523.12386 199.2
[M+HCOO]- 585.12480 213.6
[M+CH3COO]- 599.14045 218.7
[M+Na-2H]- 561.10127 206.8
[M]+ 540.12605 214.5
[M]- 540.12715 214.5
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.