CID 16447977

624724-83-0

Structural Information

Molecular Formula
C17H16BrN5OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC=CC=C3Br
InChI
InChI=1S/C17H16BrN5OS/c1-2-24-14-9-7-12(8-10-14)16-20-21-17(25)23(16)22-19-11-13-5-3-4-6-15(13)18/h3-11,22H,2H2,1H3,(H,21,25)/b19-11+
InChIKey
BBXUTNYMIQVWES-YBFXNURJSA-N
Compound name
4-[(2E)-2-[(2-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.02588 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.03316 181.4
[M+Na]+ 440.01510 185.3
[M+NH4]+ 435.05970 184.5
[M+K]+ 455.98904 183.8
[M-H]- 416.01860 184.6
[M+Na-2H]- 438.00055 186.7
[M]+ 417.02533 182.0
[M]- 417.02643 182.0
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.