CID 175594

N-methyl-d-glucamine dithiocarbamate

Structural Information

Molecular Formula
C8H17NO5S2
SMILES
CN(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(=S)S
InChI
InChI=1S/C8H17NO5S2/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10/h4-7,10-14H,2-3H2,1H3,(H,15,16)/t4-,5+,6+,7+/m0/s1
InChIKey
IBVJFULICYLKCE-BDVNFPICSA-N
Compound name
methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

67
References

437
Patents

271.0548 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06208 157.3
[M+Na]+ 294.04402 158.8
[M+NH4]+ 289.08862 160.8
[M+K]+ 310.01796 157.1
[M-H]- 270.04752 151.9
[M+Na-2H]- 292.02947 153.7
[M]+ 271.05425 156.0
[M]- 271.05535 156.0
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