CID 5275205

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-(2-chloro-4-morpholino-phenyl)acetamide

Structural Information

Molecular Formula
C23H26Cl2N6O2S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)N4CCOCC4)Cl)Cl
InChI
InChI=1S/C23H26Cl2N6O2S/c1-23(2,3)15-4-7-20(18(25)12-15)31-22(27-28-29-31)34-14-21(32)26-19-6-5-16(13-17(19)24)30-8-10-33-11-9-30/h4-7,12-13H,8-11,14H2,1-3H3,(H,26,32)
InChIKey
GOQOGZQMPSCSMZ-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-morpholin-4-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1215 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.12878 221.4
[M+Na]+ 543.11072 228.4
[M-H]- 519.11422 227.7
[M+NH4]+ 538.15532 222.8
[M+K]+ 559.08466 221.6
[M+H-H2O]+ 503.11876 209.7
[M+HCOO]- 565.11970 219.0
[M+CH3COO]- 579.13535 226.7
[M+Na-2H]- 541.09617 217.7
[M]+ 520.12095 225.3
[M]- 520.12205 225.3
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.