CID 9669067

5-(trifluoromethyl)-4-{[(e)-(3,4,5-trimethoxyphenyl)methylidene]amino}-2,4-dihydro-3h-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C13H13F3N4O3S
SMILES
COC1=CC(=CC(=C1OC)OC)/C=N/N2C(=NNC2=S)C(F)(F)F
InChI
InChI=1S/C13H13F3N4O3S/c1-21-8-4-7(5-9(22-2)10(8)23-3)6-17-20-11(13(14,15)16)18-19-12(20)24/h4-6H,1-3H3,(H,19,24)/b17-6+
InChIKey
BVXJUZARXFRZHU-UBKPWBPPSA-N
Compound name
3-(trifluoromethyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.06604 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.07332 177.6
[M+Na]+ 385.05526 189.1
[M-H]- 361.05876 178.1
[M+NH4]+ 380.09986 189.1
[M+K]+ 401.02920 183.7
[M+H-H2O]+ 345.06330 167.0
[M+HCOO]- 407.06424 191.3
[M+CH3COO]- 421.07989 213.3
[M+Na-2H]- 383.04071 177.0
[M]+ 362.06549 181.0
[M]- 362.06659 181.0
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.