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
cis-(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]+ 214.064476 143.6
[M+Na]+ 236.046418 150.8
[M-H]- 212.049924 144.1
[M+NH4]+ 231.091023 152.9
[M+K]+ 252.020358 149.9
[M+H-H2O]+ 196.054460 131.1
[M+HCOO]- 258.055401 154.9
[M+CH3COO]- 272.071051 183.7
[M+Na-2H]- 234.031866 141.4
[M]+ 213.05665142 151.4
[M]- 213.05774858 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.