CID 6878342

478254-24-9

Structural Information

Molecular Formula
C13H9ClN4OS
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=CC=CO3)Cl
InChI
InChI=1S/C13H9ClN4OS/c14-11-6-2-1-5-10(11)12-16-17-13(20)18(12)15-8-9-4-3-7-19-9/h1-8H,(H,17,20)/b15-8+
InChIKey
BQBVHPYXQMOZQX-OVCLIPMQSA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.01855 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.02583 167.1
[M+Na]+ 327.00777 180.6
[M-H]- 303.01127 175.8
[M+NH4]+ 322.05237 182.1
[M+K]+ 342.98171 174.3
[M+H-H2O]+ 287.01581 159.3
[M+HCOO]- 349.01675 183.5
[M+CH3COO]- 363.03240 180.2
[M+Na-2H]- 324.99322 168.1
[M]+ 304.01800 173.2
[M]- 304.01910 173.2
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.