CID 6861279

(2-(((3-cyclohexyl-5-mercapto-4h-1,2,4-triazol-4-yl)imino)me)phenoxy)acetic acid

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 182.8
[M+Na]+ 383.11482 188.4
[M-H]- 359.11832 187.0
[M+NH4]+ 378.15942 192.3
[M+K]+ 399.08876 182.2
[M+H-H2O]+ 343.12286 173.3
[M+HCOO]- 405.12380 195.0
[M+CH3COO]- 419.13945 209.9
[M+Na-2H]- 381.10027 180.9
[M]+ 360.12505 181.0
[M]- 360.12615 181.0
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.