CID 976666

(1r,2s)-2-(5-thioxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C9H13N3O2S
SMILES
C1CC[C@H]([C@H](C1)C2=NC(=S)NN2)C(=O)O
InChI
InChI=1S/C9H13N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h5-6H,1-4H2,(H,13,14)(H2,10,11,12,15)/t5-,6+/m0/s1
InChIKey
DYLXWYPNDHPRPQ-NTSWFWBYSA-N
Compound name
cis-(1R,2S)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

227.07285 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.080126 150.1
[M+Na]+ 250.062068 157.0
[M-H]- 226.065574 148.8
[M+NH4]+ 245.106673 164.3
[M+K]+ 266.036008 151.6
[M+H-H2O]+ 210.070110 143.2
[M+HCOO]- 272.071051 159.0
[M+CH3COO]- 286.086701 178.3
[M+Na-2H]- 248.047516 148.1
[M]+ 227.07230142 144.1
[M]- 227.07339858 144.1
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

patents stripe