CID 105107

Nbg-dtc

Structural Information

Molecular Formula
C14H21NO5S2
SMILES
C1=CC=C(C=C1)CN(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(=S)S
InChI
InChI=1S/C14H21NO5S2/c16-8-11(18)13(20)12(19)10(17)7-15(14(21)22)6-9-4-2-1-3-5-9/h1-5,10-13,16-20H,6-8H2,(H,21,22)/t10-,11+,12+,13+/m0/s1
InChIKey
SCJXRYDTCFHSQX-UMSGYPCISA-N
Compound name
benzyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

47
References

47
Patents

347.08612 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.09340 176.0
[M+Na]+ 370.07534 175.5
[M-H]- 346.07884 171.8
[M+NH4]+ 365.11994 185.2
[M+K]+ 386.04928 171.7
[M+H-H2O]+ 330.08338 169.2
[M+HCOO]- 392.08432 177.5
[M+CH3COO]- 406.09997 204.3
[M+Na-2H]- 368.06079 170.7
[M]+ 347.08557 175.0
[M]- 347.08667 175.0
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