CID 11691481

Chembl205999

Structural Information

Molecular Formula
C18H18IN5OS
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3I)C
InChI
InChI=1S/C18H18IN5OS/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
RSIFVVJVZOBAIM-UHFFFAOYSA-N
Compound name
N-(2-iodophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.02768 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.03496 191.5
[M+Na]+ 502.01690 194.5
[M-H]- 478.02040 190.1
[M+NH4]+ 497.06150 196.6
[M+K]+ 517.99084 193.5
[M+H-H2O]+ 462.02494 178.0
[M+HCOO]- 524.02588 202.0
[M+CH3COO]- 538.04153 197.1
[M+Na-2H]- 500.00235 179.3
[M]+ 479.02713 193.0
[M]- 479.02823 193.0
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.