CID 5275221

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

Structural Information

Molecular Formula
C18H18Cl2N6OS
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=NC=C3)Cl)Cl
InChI
InChI=1S/C18H18Cl2N6OS/c1-18(2,3)11-4-5-15(12(19)8-11)26-17(23-24-25-26)28-10-16(27)22-14-6-7-21-9-13(14)20/h4-9H,10H2,1-3H3,(H,21,22,27)
InChIKey
FGTHVHRACLRRSB-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloropyridin-4-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.064 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.07128 199.4
[M+Na]+ 459.05322 209.6
[M-H]- 435.05672 203.3
[M+NH4]+ 454.09782 206.1
[M+K]+ 475.02716 201.6
[M+H-H2O]+ 419.06126 189.2
[M+HCOO]- 481.06220 202.0
[M+CH3COO]- 495.07785 207.3
[M+Na-2H]- 457.03867 198.7
[M]+ 436.06345 205.7
[M]- 436.06455 205.7
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.