CID 5275211

Acetamide, n-(4-amino-2-chlorophenyl)-2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]-

Structural Information

Molecular Formula
C19H20Cl2N6OS
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)N)Cl)Cl
InChI
InChI=1S/C19H20Cl2N6OS/c1-19(2,3)11-4-7-16(14(21)8-11)27-18(24-25-26-27)29-10-17(28)23-15-6-5-12(22)9-13(15)20/h4-9H,10,22H2,1-3H3,(H,23,28)
InChIKey
KAOIFFCQIDYUIC-UHFFFAOYSA-N
Compound name
N-(4-amino-2-chlorophenyl)-2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.07965 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.08693 205.1
[M+Na]+ 473.06887 214.8
[M-H]- 449.07237 210.0
[M+NH4]+ 468.11347 212.3
[M+K]+ 489.04281 206.5
[M+H-H2O]+ 433.07691 195.7
[M+HCOO]- 495.07785 209.2
[M+CH3COO]- 509.09350 230.7
[M+Na-2H]- 471.05432 203.3
[M]+ 450.07910 210.5
[M]- 450.08020 210.5
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.