CID 6861222

5-(3-chlorophenyl)-4-{[(e)-(2,3,4-trimethoxyphenyl)methylidene]amino}-4h-1,2,4-triazol-3-yl hydrosulfide

Structural Information

Molecular Formula
C18H17ClN4O3S
SMILES
COC1=C(C(=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl)OC)OC
InChI
InChI=1S/C18H17ClN4O3S/c1-24-14-8-7-12(15(25-2)16(14)26-3)10-20-23-17(21-22-18(23)27)11-5-4-6-13(19)9-11/h4-10H,1-3H3,(H,22,27)/b20-10+
InChIKey
NNUZJKTVMVTZOT-KEBDBYFISA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.07098 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.07826 193.0
[M+Na]+ 427.06020 204.7
[M-H]- 403.06370 200.5
[M+NH4]+ 422.10480 203.5
[M+K]+ 443.03414 197.3
[M+H-H2O]+ 387.06824 183.7
[M+HCOO]- 449.06918 206.5
[M+CH3COO]- 463.08483 221.0
[M+Na-2H]- 425.04565 191.8
[M]+ 404.07043 201.8
[M]- 404.07153 201.8
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.