CID 16218431

163927-29-5

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 158.8
[M+Na]+ 314.03182 170.9
[M+NH4]+ 309.07642 165.6
[M+K]+ 330.00576 169.9
[M-H]- 290.03532 163.4
[M+Na-2H]- 312.01727 163.4
[M]+ 291.04205 161.9
[M]- 291.04315 161.9
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