CID 11510600

N-(2-bromo-4-methyl-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide

Structural Information

Molecular Formula
C19H20BrN5OS
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3C)C)C)Br
InChI
InChI=1S/C19H20BrN5OS/c1-11-5-6-16(15(20)9-11)21-17(26)10-27-19-22-23-24-25(19)18-13(3)7-12(2)8-14(18)4/h5-9H,10H2,1-4H3,(H,21,26)
InChIKey
OIFBYDJRXBHIEQ-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.0572 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.06448 186.3
[M+Na]+ 468.04642 199.8
[M-H]- 444.04992 195.0
[M+NH4]+ 463.09102 197.6
[M+K]+ 484.02036 185.2
[M+H-H2O]+ 428.05446 183.6
[M+HCOO]- 490.05540 199.8
[M+CH3COO]- 504.07105 198.2
[M+Na-2H]- 466.03187 186.4
[M]+ 445.05665 209.8
[M]- 445.05775 209.8
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.