CID 513034

5,6-dichloro-2-[(cyanomethyl)thio]-1-.beta.-d-ribofuranosylbenzimidazoe

Structural Information

Molecular Formula
C14H13Cl2N3O4S
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=N2)SCC#N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C14H13Cl2N3O4S/c15-6-3-8-9(4-7(6)16)19(14(18-8)24-2-1-17)13-12(22)11(21)10(5-20)23-13/h3-4,10-13,20-22H,2,5H2/t10-,11-,12-,13-/m1/s1
InChIKey
XWCWSDPZTLOLHG-FDYHWXHSSA-N
Compound name
2-[5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]sulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.0004 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.00768 186.0
[M+Na]+ 411.98962 200.1
[M-H]- 387.99312 188.3
[M+NH4]+ 407.03422 198.0
[M+K]+ 427.96356 193.2
[M+H-H2O]+ 371.99766 175.5
[M+HCOO]- 433.99860 186.8
[M+CH3COO]- 448.01425 194.6
[M+Na-2H]- 409.97507 182.3
[M]+ 388.99985 188.1
[M]- 389.00095 188.1
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.