CID 6879250

478256-35-8

Structural Information

Molecular Formula
C16H12BrFN4S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)F
InChI
InChI=1S/C16H12BrFN4S/c1-10-3-2-4-11(7-10)15-20-21-16(23)22(15)19-9-12-8-13(17)5-6-14(12)18/h2-9H,1H3,(H,21,23)/b19-9+
InChIKey
OBEWVALZHRDKRX-DJKKODMXSA-N
Compound name
4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.995 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.00228 171.3
[M+Na]+ 412.98422 186.4
[M-H]- 388.98772 180.0
[M+NH4]+ 408.02882 185.9
[M+K]+ 428.95816 170.5
[M+H-H2O]+ 372.99226 168.6
[M+HCOO]- 434.99320 187.0
[M+CH3COO]- 449.00885 184.6
[M+Na-2H]- 410.96967 173.5
[M]+ 389.99445 190.9
[M]- 389.99555 190.9
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.