CID 6879745

478255-65-1

Structural Information

Molecular Formula
C16H12ClFN4S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC=C3Cl)F
InChI
InChI=1S/C16H12ClFN4S/c1-10-4-2-5-11(8-10)15-20-21-16(23)22(15)19-9-12-13(17)6-3-7-14(12)18/h2-9H,1H3,(H,21,23)/b19-9+
InChIKey
XXPUHZCGJTUYQV-DJKKODMXSA-N
Compound name
4-[(E)-(2-chloro-6-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

346.04553 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05281 177.3
[M+Na]+ 369.03475 190.1
[M-H]- 345.03825 183.2
[M+NH4]+ 364.07935 190.2
[M+K]+ 385.00869 180.5
[M+H-H2O]+ 329.04279 167.5
[M+HCOO]- 391.04373 189.8
[M+CH3COO]- 405.05938 188.3
[M+Na-2H]- 367.02020 176.6
[M]+ 346.04498 180.0
[M]- 346.04608 180.0
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.