CID 16078114

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

Structural Information

Molecular Formula
C24H26Cl2N6O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)N4CCOCC4)Cl)Cl
InChI
InChI=1S/C24H26Cl2N6O3S/c1-24(2,3)16-5-7-20(18(26)13-16)32-23(28-29-30-32)36-14-21(33)27-19-6-4-15(12-17(19)25)22(34)31-8-10-35-11-9-31/h4-7,12-13H,8-11,14H2,1-3H3,(H,27,33)
InChIKey
XMPLHUFKEKCWMF-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(morpholine-4-carbonyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.1164 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.12368 225.6
[M+Na]+ 571.10562 231.8
[M-H]- 547.10912 232.2
[M+NH4]+ 566.15022 225.7
[M+K]+ 587.07956 225.8
[M+H-H2O]+ 531.11366 214.4
[M+HCOO]- 593.11460 222.4
[M+CH3COO]- 607.13025 230.4
[M+Na-2H]- 569.09107 221.3
[M]+ 548.11585 230.1
[M]- 548.11695 230.1
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.