CID 16077808

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

Structural Information

Molecular Formula
C25H30Cl2N6O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCCN4CCOCC4)Cl)Cl
InChI
InChI=1S/C25H30Cl2N6O3S/c1-25(2,3)17-4-7-22(20(27)14-17)33-24(29-30-31-33)37-16-23(34)28-21-6-5-18(15-19(21)26)36-13-10-32-8-11-35-12-9-32/h4-7,14-15H,8-13,16H2,1-3H3,(H,28,34)
InChIKey
DHXJGHZUMQVWAM-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.1477 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.15498 230.5
[M+Na]+ 587.13692 236.1
[M-H]- 563.14042 236.5
[M+NH4]+ 582.18152 230.0
[M+K]+ 603.11086 229.9
[M+H-H2O]+ 547.14496 218.5
[M+HCOO]- 609.14590 227.6
[M+CH3COO]- 623.16155 234.8
[M+Na-2H]- 585.12237 226.4
[M]+ 564.14715 236.2
[M]- 564.14825 236.2
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.