CID 6880094

478255-56-0

Structural Information

Molecular Formula
C16H13FN4S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=CC=C3F
InChI
InChI=1S/C16H13FN4S/c1-11-5-4-7-12(9-11)15-19-20-16(22)21(15)18-10-13-6-2-3-8-14(13)17/h2-10H,1H3,(H,20,22)/b18-10+
InChIKey
SNIMXPVFOHECLH-VCHYOVAHSA-N
Compound name
4-[(E)-(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

312.0845 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09178 170.0
[M+Na]+ 335.07372 181.6
[M-H]- 311.07722 175.9
[M+NH4]+ 330.11832 183.3
[M+K]+ 351.04766 173.2
[M+H-H2O]+ 295.08176 159.9
[M+HCOO]- 357.08270 187.5
[M+CH3COO]- 371.09835 181.4
[M+Na-2H]- 333.05917 170.7
[M]+ 312.08395 170.5
[M]- 312.08505 170.5
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.