CID 6861320

478254-36-3

Structural Information

Molecular Formula
C18H17ClN4O2S
SMILES
CCOC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl)OC
InChI
InChI=1S/C18H17ClN4O2S/c1-3-25-15-9-8-12(10-16(15)24-2)11-20-23-17(21-22-18(23)26)13-6-4-5-7-14(13)19/h4-11H,3H2,1-2H3,(H,22,26)/b20-11+
InChIKey
HRMGMJOLTXPLAL-RGVLZGJSSA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.07608 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.08336 189.8
[M+Na]+ 411.06530 201.1
[M-H]- 387.06880 196.9
[M+NH4]+ 406.10990 200.8
[M+K]+ 427.03924 192.9
[M+H-H2O]+ 371.07334 180.4
[M+HCOO]- 433.07428 203.2
[M+CH3COO]- 447.08993 200.2
[M+Na-2H]- 409.05075 189.1
[M]+ 388.07553 196.8
[M]- 388.07663 196.8
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.