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]+ 418.033156 176.4
[M+Na]+ 440.015098 188.8
[M-H]- 416.018604 185.7
[M+NH4]+ 435.059703 189.1
[M+K]+ 455.989038 173.5
[M+H-H2O]+ 400.023140 173.3
[M+HCOO]- 462.024081 193.8
[M+CH3COO]- 476.039731 188.8
[M+Na-2H]- 438.000546 180.5
[M]+ 417.02533142 197.3
[M]- 417.02642858 197.3
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.