CID 135548689

4-(((3-cyclohexyl-5-mercapto-4h-1,2,4-triazol-4-yl)imino)me)-2,6-dimethoxyphenol

Structural Information

Molecular Formula
C17H22N4O3S
SMILES
COC1=CC(=CC(=C1O)OC)/C=N/N2C(=NNC2=S)C3CCCCC3
InChI
InChI=1S/C17H22N4O3S/c1-23-13-8-11(9-14(24-2)15(13)22)10-18-21-16(19-20-17(21)25)12-6-4-3-5-7-12/h8-10,12,22H,3-7H2,1-2H3,(H,20,25)/b18-10+
InChIKey
KKQPACSTVTYRPJ-VCHYOVAHSA-N
Compound name
3-cyclohexyl-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

362.14127 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14855 184.7
[M+Na]+ 385.13049 192.0
[M-H]- 361.13399 189.5
[M+NH4]+ 380.17509 194.8
[M+K]+ 401.10443 185.8
[M+H-H2O]+ 345.13853 175.4
[M+HCOO]- 407.13947 197.5
[M+CH3COO]- 421.15512 212.2
[M+Na-2H]- 383.11594 182.2
[M]+ 362.14072 184.9
[M]- 362.14182 184.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.