CID 6861316

5-(2-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=C3Cl)OC)OC
InChI
InChI=1S/C18H17ClN4O3S/c1-24-14-9-8-11(15(25-2)16(14)26-3)10-20-23-17(21-22-18(23)27)12-6-4-5-7-13(12)19/h4-10H,1-3H3,(H,22,27)/b20-10+
InChIKey
MJAWOLUXRSVLCW-KEBDBYFISA-N
Compound name
3-(2-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]+ 405.078256 193.0
[M+Na]+ 427.060198 204.7
[M-H]- 403.063704 200.5
[M+NH4]+ 422.104803 203.5
[M+K]+ 443.034138 197.3
[M+H-H2O]+ 387.068240 183.7
[M+HCOO]- 449.069181 206.5
[M+CH3COO]- 463.084831 221.0
[M+Na-2H]- 425.045646 191.8
[M]+ 404.07043142 201.8
[M]- 404.07152858 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.