CID 16073604

Chembl425062

Structural Information

Molecular Formula
C18H17BrN4O2S
SMILES
CC1=CC=C(C=C1)N2C(=O)NN=C2SCC(=O)NC3=C(C=C(C=C3)C)Br
InChI
InChI=1S/C18H17BrN4O2S/c1-11-3-6-13(7-4-11)23-17(25)21-22-18(23)26-10-16(24)20-15-8-5-12(2)9-14(15)19/h3-9H,10H2,1-2H3,(H,20,24)(H,21,25)
InChIKey
UYZUHGPJWFCVDV-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.02557 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.03285 181.9
[M+Na]+ 455.01479 194.3
[M-H]- 431.01829 190.3
[M+NH4]+ 450.05939 193.8
[M+K]+ 470.98873 179.6
[M+H-H2O]+ 415.02283 179.7
[M+HCOO]- 477.02377 195.8
[M+CH3COO]- 491.03942 193.7
[M+Na-2H]- 453.00024 182.8
[M]+ 432.02502 203.2
[M]- 432.02612 203.2
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.