CID 15682841

(s)-(+)-4-(3-amino-pyrrolidino)-7-nitrobenzofurazan

Structural Information

Molecular Formula
C10H11N5O3
SMILES
C1CN(C[C@H]1N)C2=CC=C(C3=NON=C23)[N+](=O)[O-]
InChI
InChI=1S/C10H11N5O3/c11-6-3-4-14(5-6)7-1-2-8(15(16)17)10-9(7)12-18-13-10/h1-2,6H,3-5,11H2/t6-/m0/s1
InChIKey
QSDDQXROWUJAJX-LURJTMIESA-N
Compound name
(3S)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

249.08618 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.093456 149.2
[M+Na]+ 272.075398 157.3
[M-H]- 248.078904 154.4
[M+NH4]+ 267.120003 164.1
[M+K]+ 288.049338 151.4
[M+H-H2O]+ 232.083440 145.4
[M+HCOO]- 294.084381 171.6
[M+CH3COO]- 308.100031 187.7
[M+Na-2H]- 270.060846 156.5
[M]+ 249.08563142 147.4
[M]- 249.08672858 147.4
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