CID 3086773

1,4-bis((4,5-dihydro-5-methyl-2-thiazolyl)amino)-2,3-butanediol dihydrochloride

Structural Information

Molecular Formula
C12H22N4O2S2
SMILES
CC1CN=C(S1)NCC(C(CNC2=NCC(S2)C)O)O
InChI
InChI=1S/C12H22N4O2S2/c1-7-3-13-11(19-7)15-5-9(17)10(18)6-16-12-14-4-8(2)20-12/h7-10,17-18H,3-6H2,1-2H3,(H,13,15)(H,14,16)
InChIKey
BUZLYTMVQKLMHW-UHFFFAOYSA-N
Compound name
1,4-bis[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]butane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.1184 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12568 169.3
[M+Na]+ 341.10762 173.8
[M-H]- 317.11112 170.6
[M+NH4]+ 336.15222 183.7
[M+K]+ 357.08156 169.8
[M+H-H2O]+ 301.11566 162.7
[M+HCOO]- 363.11660 177.4
[M+CH3COO]- 377.13225 202.3
[M+Na-2H]- 339.09307 164.9
[M]+ 318.11785 168.5
[M]- 318.11895 168.5
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.