CID 16077840

2-[1-(2-chloro-5-cyano-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]acetamide

Structural Information

Molecular Formula
C21H16Cl2N6O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)C#N)Cl)Cl)O
InChI
InChI=1S/C21H16Cl2N6O2S/c1-21(2,31)8-7-13-4-6-17(16(23)9-13)25-19(30)12-32-20-26-27-28-29(20)18-10-14(11-24)3-5-15(18)22/h3-6,9-10,31H,12H2,1-2H3,(H,25,30)
InChIKey
SQRKZMLRBMJYOI-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-5-cyanophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.04324 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.05052 210.6
[M+Na]+ 509.03246 220.2
[M-H]- 485.03596 210.5
[M+NH4]+ 504.07706 213.0
[M+K]+ 525.00640 213.0
[M+H-H2O]+ 469.04050 192.5
[M+HCOO]- 531.04144 206.1
[M+CH3COO]- 545.05709 212.3
[M+Na-2H]- 507.01791 205.4
[M]+ 486.04269 204.9
[M]- 486.04379 204.9
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.