CID 16073593

Chembl213309

Structural Information

Molecular Formula
C18H17IN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3I)C
InChI
InChI=1S/C18H17IN4OS/c1-12-7-9-14(10-8-12)23-13(2)21-22-18(23)25-11-17(24)20-16-6-4-3-5-15(16)19/h3-10H,11H2,1-2H3,(H,20,24)
InChIKey
GIXOQVUMZYJRMP-UHFFFAOYSA-N
Compound name
N-(2-iodophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.01678 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.02406 189.2
[M+Na]+ 487.00600 191.3
[M-H]- 463.00950 188.6
[M+NH4]+ 482.05060 195.8
[M+K]+ 502.97994 190.6
[M+H-H2O]+ 447.01404 176.0
[M+HCOO]- 509.01498 200.9
[M+CH3COO]- 523.03063 195.1
[M+Na-2H]- 484.99145 177.4
[M]+ 464.01623 189.8
[M]- 464.01733 189.8
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.