CID 13041009

Bucillamine disulfide

Structural Information

Molecular Formula
C7H11NO3S2
SMILES
CC1(C(=O)N[C@@H](CSS1)C(=O)O)C
InChI
InChI=1S/C7H11NO3S2/c1-7(2)6(11)8-4(5(9)10)3-12-13-7/h4H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1
InChIKey
AXMCBAWKHOPUEZ-BYPYZUCNSA-N
Compound name
(4R)-7,7-dimethyl-6-oxo-1,2,5-dithiazepane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

221.01804 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.02532 142.6
[M+Na]+ 244.00726 145.7
[M-H]- 220.01076 142.1
[M+NH4]+ 239.05186 158.6
[M+K]+ 259.98120 146.9
[M+H-H2O]+ 204.01530 137.3
[M+HCOO]- 266.01624 147.3
[M+CH3COO]- 280.03189 181.7
[M+Na-2H]- 241.99271 141.3
[M]+ 221.01749 137.0
[M]- 221.01859 137.0
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