CID 5275050

Chembl381134

Structural Information

Molecular Formula
C16H13BrN6O3S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-])Br
InChI
InChI=1S/C16H13BrN6O3S/c1-10-6-7-13(11(17)8-10)22-16(19-20-21-22)27-9-15(24)18-12-4-2-3-5-14(12)23(25)26/h2-8H,9H2,1H3,(H,18,24)
InChIKey
YRMVKPSVXTVSAU-UHFFFAOYSA-N
Compound name
2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.99533 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.00261 179.5
[M+Na]+ 470.98455 189.6
[M-H]- 446.98805 188.0
[M+NH4]+ 466.02915 188.7
[M+K]+ 486.95849 172.4
[M+H-H2O]+ 430.99259 180.1
[M+HCOO]- 492.99353 194.7
[M+CH3COO]- 507.00918 218.3
[M+Na-2H]- 468.97000 185.6
[M]+ 447.99478 199.5
[M]- 447.99588 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.