CID 1891842

618413-46-0

Structural Information

Molecular Formula
C16H15BrN4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2Br)C3=CC=CO3
InChI
InChI=1S/C16H15BrN4O2S/c1-2-21-15(13-8-5-9-23-13)19-20-16(21)24-10-14(22)18-12-7-4-3-6-11(12)17/h3-9H,2,10H2,1H3,(H,18,22)
InChIKey
ZRHOAQKPYMLDDM-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.00992 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.01720 176.3
[M+Na]+ 428.99914 189.9
[M-H]- 405.00264 187.4
[M+NH4]+ 424.04374 190.5
[M+K]+ 444.97308 178.5
[M+H-H2O]+ 389.00718 174.9
[M+HCOO]- 451.00812 193.9
[M+CH3COO]- 465.02377 190.1
[M+Na-2H]- 426.98459 178.3
[M]+ 406.00937 201.4
[M]- 406.01047 201.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.