CID 6861279

Mls001164837

Structural Information

Molecular Formula
C17H20N4O3S
SMILES
C1CCC(CC1)C2=NNC(=S)N2/N=C/C3=CC=CC=C3OCC(=O)O
InChI
InChI=1S/C17H20N4O3S/c22-15(23)11-24-14-9-5-4-8-13(14)10-18-21-16(19-20-17(21)25)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,20,25)(H,22,23)/b18-10+
InChIKey
ZPAMCJBQBJYJMO-VCHYOVAHSA-N
Compound name
2-[2-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

360.1256 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13288 182.7
[M+Na]+ 383.11482 192.5
[M+NH4]+ 378.15942 187.8
[M+K]+ 399.08876 186.9
[M-H]- 359.11832 185.1
[M+Na-2H]- 381.10027 187.8
[M]+ 360.12505 184.7
[M]- 360.12615 184.7
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.