CID 16078153

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

Structural Information

Molecular Formula
C26H24Cl2N6O2S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4)Cl)Cl
InChI
InChI=1S/C26H24Cl2N6O2S/c1-26(2,3)17-9-12-22(20(28)13-17)34-25(31-32-33-34)37-15-23(35)30-21-11-10-18(14-19(21)27)29-24(36)16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,29,36)(H,30,35)
InChIKey
RDJLHBMPDZVLHT-UHFFFAOYSA-N
Compound name
N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.10583 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.11311 228.1
[M+Na]+ 577.09505 235.5
[M-H]- 553.09855 236.0
[M+NH4]+ 572.13965 230.6
[M+K]+ 593.06899 227.1
[M+H-H2O]+ 537.10309 217.0
[M+HCOO]- 599.10403 231.3
[M+CH3COO]- 613.11968 233.9
[M+Na-2H]- 575.08050 226.5
[M]+ 554.10528 234.7
[M]- 554.10638 234.7
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.