CID 82660576

Sodium 5-cyclohexyl-1,3,4-thiadiazole-2-carboxylate

Structural Information

Molecular Formula
C9H12N2O2S
SMILES
C1CCC(CC1)C2=NN=C(S2)C(=O)O
InChI
InChI=1S/C9H12N2O2S/c12-9(13)8-11-10-7(14-8)6-4-2-1-3-5-6/h6H,1-5H2,(H,12,13)
InChIKey
XBWVNLSHQKOOLR-UHFFFAOYSA-N
Compound name
5-cyclohexyl-1,3,4-thiadiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.06195 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.06923 145.4
[M+Na]+ 235.05117 152.0
[M-H]- 211.05467 148.0
[M+NH4]+ 230.09577 162.8
[M+K]+ 251.02511 149.3
[M+H-H2O]+ 195.05921 138.4
[M+HCOO]- 257.06015 158.5
[M+CH3COO]- 271.07580 179.7
[M+Na-2H]- 233.03662 145.1
[M]+ 212.06140 142.9
[M]- 212.06250 142.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.