CID 146082248

Rac-(1r,2s)-2-(4-methyl-5-sulfanyl-4h-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C8H11N3O2S
SMILES
CN1C(=NNC1=S)[C@@H]2CC[C@@H]2C(=O)O
InChI
InChI=1S/C8H11N3O2S/c1-11-6(9-10-8(11)14)4-2-3-5(4)7(12)13/h4-5H,2-3H2,1H3,(H,10,14)(H,12,13)/t4-,5+/m1/s1
InChIKey
KHEJGDNOWOECCR-UHNVWZDZSA-N
Compound name
(1S,2R)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.0572 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.06448 143.6
[M+Na]+ 236.04642 150.8
[M-H]- 212.04992 144.1
[M+NH4]+ 231.09102 152.9
[M+K]+ 252.02036 149.9
[M+H-H2O]+ 196.05446 131.1
[M+HCOO]- 258.05540 154.9
[M+CH3COO]- 272.07105 183.7
[M+Na-2H]- 234.03187 141.4
[M]+ 213.05665 151.4
[M]- 213.05775 151.4
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.