CID 5275196

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

Structural Information

Molecular Formula
C19H18Cl2N6O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C19H18Cl2N6O3S/c1-19(2,3)11-4-7-16(14(21)8-11)26-18(23-24-25-26)31-10-17(28)22-15-6-5-12(27(29)30)9-13(15)20/h4-9H,10H2,1-3H3,(H,22,28)
InChIKey
QFIHTIKFJUXEHW-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.0538 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.06108 208.7
[M+Na]+ 503.04302 215.4
[M-H]- 479.04652 213.7
[M+NH4]+ 498.08762 213.5
[M+K]+ 519.01696 204.6
[M+H-H2O]+ 463.05106 203.5
[M+HCOO]- 525.05200 213.0
[M+CH3COO]- 539.06765 227.2
[M+Na-2H]- 501.02847 210.4
[M]+ 480.05325 212.9
[M]- 480.05435 212.9
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.