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]+ 363.148546 184.7
[M+Na]+ 385.130488 192.0
[M-H]- 361.133994 189.5
[M+NH4]+ 380.175093 194.8
[M+K]+ 401.104428 185.8
[M+H-H2O]+ 345.138530 175.4
[M+HCOO]- 407.139471 197.5
[M+CH3COO]- 421.155121 212.2
[M+Na-2H]- 383.115936 182.2
[M]+ 362.14072142 184.9
[M]- 362.14181858 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.