CID 5275222

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-(2-chloro-6-methyl-3-pyridyl)acetamide

Structural Information

Molecular Formula
C19H20Cl2N6OS
SMILES
CC1=NC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C(C)(C)C)Cl)Cl
InChI
InChI=1S/C19H20Cl2N6OS/c1-11-5-7-14(17(21)22-11)23-16(28)10-29-18-24-25-26-27(18)15-8-6-12(9-13(15)20)19(2,3)4/h5-9H,10H2,1-4H3,(H,23,28)
InChIKey
IEOCTNCOVBYWRQ-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-6-methylpyridin-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.07965 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.08693 204.5
[M+Na]+ 473.06887 214.9
[M-H]- 449.07237 208.5
[M+NH4]+ 468.11347 210.8
[M+K]+ 489.04281 206.8
[M+H-H2O]+ 433.07691 194.3
[M+HCOO]- 495.07785 206.6
[M+CH3COO]- 509.09350 212.1
[M+Na-2H]- 471.05432 202.5
[M]+ 450.07910 211.4
[M]- 450.08020 211.4
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.