CID 11517628

Chembl381513

Structural Information

Molecular Formula
C18H18BrN5OS
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3Br)C
InChI
InChI=1S/C18H18BrN5OS/c1-11-8-12(2)17(13(3)9-11)24-18(21-22-23-24)26-10-16(25)20-15-7-5-4-6-14(15)19/h4-9H,10H2,1-3H3,(H,20,25)
InChIKey
BNQFYHDARDCMSK-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.04153 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.04881 181.7
[M+Na]+ 454.03075 194.8
[M-H]- 430.03425 190.2
[M+NH4]+ 449.07535 193.3
[M+K]+ 470.00469 180.5
[M+H-H2O]+ 414.03879 179.0
[M+HCOO]- 476.03973 195.6
[M+CH3COO]- 490.05538 193.8
[M+Na-2H]- 452.01620 183.0
[M]+ 431.04098 204.5
[M]- 431.04208 204.5
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.