CID 234472

Nsc34442

Structural Information

Molecular Formula
C11H13NO4S
SMILES
C1=CC=C2C(=C1)N=C(S2)C(C(C(CO)O)O)O
InChI
InChI=1S/C11H13NO4S/c13-5-7(14)9(15)10(16)11-12-6-3-1-2-4-8(6)17-11/h1-4,7,9-10,13-16H,5H2
InChIKey
WHLUZAJJTDNZKX-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)butane-1,2,3,4-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.05653 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.06381 153.6
[M+Na]+ 278.04575 160.4
[M-H]- 254.04925 151.9
[M+NH4]+ 273.09035 169.7
[M+K]+ 294.01969 156.8
[M+H-H2O]+ 238.05379 148.5
[M+HCOO]- 300.05473 164.9
[M+CH3COO]- 314.07038 183.2
[M+Na-2H]- 276.03120 154.1
[M]+ 255.05598 155.1
[M]- 255.05708 155.1
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.