CID 16428308

478255-32-2

Structural Information

Molecular Formula
C16H13ClN4OS
SMILES
C/C(=C\C1=CC=CO1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H13ClN4OS/c1-11(8-14-6-3-7-22-14)10-18-21-15(19-20-16(21)23)12-4-2-5-13(17)9-12/h2-10H,1H3,(H,20,23)/b11-8+,18-10+
InChIKey
NQDFYDXXVPWJGD-LEMUSSHESA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.04987 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.05715 180.7
[M+Na]+ 367.03909 192.8
[M-H]- 343.04259 189.2
[M+NH4]+ 362.08369 194.0
[M+K]+ 383.01303 185.8
[M+H-H2O]+ 327.04713 172.5
[M+HCOO]- 389.04807 195.3
[M+CH3COO]- 403.06372 192.4
[M+Na-2H]- 365.02454 179.3
[M]+ 344.04932 186.5
[M]- 344.05042 186.5
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.