CID 5275213

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

Structural Information

Molecular Formula
C19H19BrClN5OS
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3Cl)Br
InChI
InChI=1S/C19H19BrClN5OS/c1-19(2,3)12-8-9-16(13(20)10-12)26-18(23-24-25-26)28-11-17(27)22-15-7-5-4-6-14(15)21/h4-10H,11H2,1-3H3,(H,22,27)
InChIKey
HBTKRKXLCPBTIC-UHFFFAOYSA-N
Compound name
2-[1-(2-bromo-4-tert-butylphenyl)tetrazol-5-yl]sulfanyl-N-(2-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.01822 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.02550 192.2
[M+Na]+ 502.00744 205.1
[M-H]- 478.01094 200.6
[M+NH4]+ 497.05204 202.7
[M+K]+ 517.98138 190.1
[M+H-H2O]+ 462.01548 189.9
[M+HCOO]- 524.01642 199.9
[M+CH3COO]- 538.03207 203.3
[M+Na-2H]- 499.99289 194.4
[M]+ 479.01767 216.2
[M]- 479.01877 216.2
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.