CID 16218431

(r)-(-)-nbd-py-ncs [=(r)-(-)-4-(3-isothiocyanatopyrrolidin-1-yl)-7-nitro-2,1,3-benzoxadiazole] [hplc labeling reagent for e.e. determination]

Structural Information

Molecular Formula
C11H9N5O3S
SMILES
C1CN(C[C@@H]1N=C=S)C2=CC=C(C3=NON=C23)[N+](=O)[O-]
InChI
InChI=1S/C11H9N5O3S/c17-16(18)9-2-1-8(10-11(9)14-19-13-10)15-4-3-7(5-15)12-6-20/h1-2,7H,3-5H2/t7-/m1/s1
InChIKey
CHKCHHTYBXOUKH-SSDOTTSWSA-N
Compound name
7-[(3R)-3-isothiocyanatopyrrolidin-1-yl]-4-nitro-2,1,3-benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

291.0426 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.04988 161.6
[M+Na]+ 314.03182 170.9
[M-H]- 290.03532 168.8
[M+NH4]+ 309.07642 176.5
[M+K]+ 330.00576 164.2
[M+H-H2O]+ 274.03986 158.3
[M+HCOO]- 336.04080 181.3
[M+CH3COO]- 350.05645 195.1
[M+Na-2H]- 312.01727 166.8
[M]+ 291.04205 163.2
[M]- 291.04315 163.2
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

patents stripe