CID 9639455

613249-86-8

Structural Information

Molecular Formula
C17H14BrFN4OS
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)F
InChI
InChI=1S/C17H14BrFN4OS/c1-2-24-14-5-3-4-11(9-14)16-21-22-17(25)23(16)20-10-12-8-13(18)6-7-15(12)19/h3-10H,2H2,1H3,(H,22,25)/b20-10+
InChIKey
XCSYUYVTPUDFQZ-KEBDBYFISA-N
Compound name
4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.00558 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.01286 178.2
[M+Na]+ 442.99480 192.5
[M-H]- 418.99830 186.7
[M+NH4]+ 438.03940 191.5
[M+K]+ 458.96874 177.0
[M+H-H2O]+ 403.00284 175.1
[M+HCOO]- 465.00378 193.7
[M+CH3COO]- 479.01943 190.9
[M+Na-2H]- 440.98025 180.1
[M]+ 420.00503 199.3
[M]- 420.00613 199.3
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.