CID 16447987

4-bromobenzaldehyde [3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazone

Structural Information

Molecular Formula
C17H16BrN5OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H16BrN5OS/c1-2-24-15-9-5-13(6-10-15)16-20-21-17(25)23(16)22-19-11-12-3-7-14(18)8-4-12/h3-11,22H,2H2,1H3,(H,21,25)/b19-11+
InChIKey
ISNRLZLXXVBHGV-YBFXNURJSA-N
Compound name
4-[(2E)-2-[(4-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 176.4
[M+Na]+ 440.01510 188.8
[M-H]- 416.01860 185.7
[M+NH4]+ 435.05970 189.1
[M+K]+ 455.98904 173.5
[M+H-H2O]+ 400.02314 173.3
[M+HCOO]- 462.02408 193.8
[M+CH3COO]- 476.03973 188.8
[M+Na-2H]- 438.00055 180.5
[M]+ 417.02533 197.3
[M]- 417.02643 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.