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

6
Patents

291.0426 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.049876 161.6
[M+Na]+ 314.031818 170.9
[M-H]- 290.035324 168.8
[M+NH4]+ 309.076423 176.5
[M+K]+ 330.005758 164.2
[M+H-H2O]+ 274.039860 158.3
[M+HCOO]- 336.040801 181.3
[M+CH3COO]- 350.056451 195.1
[M+Na-2H]- 312.017266 166.8
[M]+ 291.04205142 163.2
[M]- 291.04314858 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