CID 16448007

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

Structural Information

Molecular Formula
C17H15BrFN5OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=C(C=CC(=C3)Br)F
InChI
InChI=1S/C17H15BrFN5OS/c1-2-25-14-6-3-11(4-7-14)16-21-22-17(26)24(16)23-20-10-12-9-13(18)5-8-15(12)19/h3-10,23H,2H2,1H3,(H,22,26)/b20-10+
InChIKey
FYGMRQPTFZSBCR-KEBDBYFISA-N
Compound name
4-[(2E)-2-[(5-bromo-2-fluorophenyl)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

435.01648 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.02376 180.4
[M+Na]+ 458.00570 193.5
[M-H]- 434.00920 188.7
[M+NH4]+ 453.05030 192.6
[M+K]+ 473.97964 177.7
[M+H-H2O]+ 418.01374 176.5
[M+HCOO]- 480.01468 196.7
[M+CH3COO]- 494.03033 192.4
[M+Na-2H]- 455.99115 183.1
[M]+ 435.01593 200.7
[M]- 435.01703 200.7
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.