CID 469426

Nsc 122332

Structural Information

Molecular Formula
C14H17ClN2O4
SMILES
CC1=CC2=C(C=C1C)N(C(=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C14H17ClN2O4/c1-6-3-8-9(4-7(6)2)17(14(15)16-8)13-12(20)11(19)10(5-18)21-13/h3-4,10-13,18-20H,5H2,1-2H3/t10-,11-,12-,13-/m1/s1
InChIKey
PBPXFLSTTJFFOD-FDYHWXHSSA-N
Compound name
(2R,3R,4S,5R)-2-(2-chloro-5,6-dimethylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.08768 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09496 170.2
[M+Na]+ 335.07690 182.1
[M-H]- 311.08040 173.8
[M+NH4]+ 330.12150 185.5
[M+K]+ 351.05084 177.2
[M+H-H2O]+ 295.08494 165.1
[M+HCOO]- 357.08588 182.3
[M+CH3COO]- 371.10153 181.8
[M+Na-2H]- 333.06235 168.8
[M]+ 312.08713 174.9
[M]- 312.08823 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.