CID 455418

S^2(.beta.-d-ribofuranosyl)-2-mercapto-5,6-dichlorobenzimidazole

Structural Information

Molecular Formula
C12H12Cl2N2O4S
SMILES
C1=C2C(=CC(=C1Cl)Cl)N=C(N2)S[C@H]3C(C([C@H](O3)CO)O)O
InChI
InChI=1S/C12H12Cl2N2O4S/c13-4-1-6-7(2-5(4)14)16-12(15-6)21-11-10(19)9(18)8(3-17)20-11/h1-2,8-11,17-19H,3H2,(H,15,16)/t8-,9?,10?,11+/m1/s1
InChIKey
OAIQKPGSRCSLSD-SFXRXQKFSA-N
Compound name
(2S,5R)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.98947 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.99675 172.1
[M+Na]+ 372.97869 183.9
[M-H]- 348.98219 174.1
[M+NH4]+ 368.02329 186.2
[M+K]+ 388.95263 177.8
[M+H-H2O]+ 332.98673 169.0
[M+HCOO]- 394.98767 174.0
[M+CH3COO]- 409.00332 182.4
[M+Na-2H]- 370.96414 169.4
[M]+ 349.98892 177.4
[M]- 349.99002 177.4
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.