CID 234473

Nsc34443

Structural Information

Molecular Formula
C12H15NO5S
SMILES
C1=CC=C2C(=C1)N=C(S2)C(C(C(C(CO)O)O)O)O
InChI
InChI=1S/C12H15NO5S/c14-5-7(15)9(16)10(17)11(18)12-13-6-3-1-2-4-8(6)19-12/h1-4,7,9-11,14-18H,5H2
InChIKey
SNBWKUSVRMVCKB-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)pentane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.0671 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.07438 160.7
[M+Na]+ 308.05632 165.9
[M-H]- 284.05982 157.4
[M+NH4]+ 303.10092 174.5
[M+K]+ 324.03026 162.6
[M+H-H2O]+ 268.06436 155.6
[M+HCOO]- 330.06530 169.2
[M+CH3COO]- 344.08095 187.2
[M+Na-2H]- 306.04177 159.5
[M]+ 285.06655 161.6
[M]- 285.06765 161.6
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.