CID 71788

Beciparcil

Structural Information

Molecular Formula
C12H13NO3S2
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](S1)SC2=CC=C(C=C2)C#N)O)O)O
InChI
InChI=1S/C12H13NO3S2/c13-5-7-1-3-8(4-2-7)18-12-11(16)10(15)9(14)6-17-12/h1-4,9-12,14-16H,6H2/t9-,10+,11-,12+/m1/s1
InChIKey
LVFZTPIRDLQIGF-KXNHARMFSA-N
Compound name
4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

53
Patents

283.0337 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.04098 166.1
[M+Na]+ 306.02292 175.2
[M-H]- 282.02642 168.9
[M+NH4]+ 301.06752 179.7
[M+K]+ 321.99686 169.0
[M+H-H2O]+ 266.03096 154.9
[M+HCOO]- 328.03190 170.2
[M+CH3COO]- 342.04755 201.4
[M+Na-2H]- 304.00837 164.5
[M]+ 283.03315 159.4
[M]- 283.03425 159.4
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

patents stripe