CID 16078158

N-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-2-methyl-propanamide

Structural Information

Molecular Formula
C23H26Cl2N6O2S
SMILES
CC(C)C(=O)NC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C(C)(C)C)Cl)Cl
InChI
InChI=1S/C23H26Cl2N6O2S/c1-13(2)21(33)26-15-7-8-18(16(24)11-15)27-20(32)12-34-22-28-29-30-31(22)19-9-6-14(10-17(19)25)23(3,4)5/h6-11,13H,12H2,1-5H3,(H,26,33)(H,27,32)
InChIKey
MMXIYERFQGQAHI-UHFFFAOYSA-N
Compound name
N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1215 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.12878 220.6
[M+Na]+ 543.11072 227.8
[M-H]- 519.11422 225.9
[M+NH4]+ 538.15532 225.0
[M+K]+ 559.08466 220.6
[M+H-H2O]+ 503.11876 211.2
[M+HCOO]- 565.11970 222.6
[M+CH3COO]- 579.13535 244.8
[M+Na-2H]- 541.09617 217.0
[M]+ 520.12095 228.0
[M]- 520.12205 228.0
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.