CID 65963

Limazocic

Structural Information

Molecular Formula
C8H13NO3S2
SMILES
CC1(CSSC[C@H](NC1=O)C(=O)O)C
InChI
InChI=1S/C8H13NO3S2/c1-8(2)4-14-13-3-5(6(10)11)9-7(8)12/h5H,3-4H2,1-2H3,(H,9,12)(H,10,11)/t5-/m0/s1
InChIKey
PTARWFJHCZHOGS-YFKPBYRVSA-N
Compound name
(4R)-7,7-dimethyl-6-oxo-1,2,5-dithiazocane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

85
Patents

235.03369 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.04097 153.0
[M+Na]+ 258.02291 157.5
[M-H]- 234.02641 152.8
[M+NH4]+ 253.06751 161.0
[M+K]+ 273.99685 156.8
[M+H-H2O]+ 218.03095 150.1
[M+HCOO]- 280.03189 155.4
[M+CH3COO]- 294.04754 221.9
[M+Na-2H]- 256.00836 150.8
[M]+ 235.03314 151.8
[M]- 235.03424 151.8
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