CID 49768201

1'-benzyl-6-nitro-spiro[chromane-2,4'-piperidine]-4-one oxime

Structural Information

Molecular Formula
C20H21N3O4
SMILES
C1CN(CCC12C/C(=N\O)/C3=C(O2)C=CC(=C3)[N+](=O)[O-])CC4=CC=CC=C4
InChI
InChI=1S/C20H21N3O4/c24-21-18-13-20(27-19-7-6-16(23(25)26)12-17(18)19)8-10-22(11-9-20)14-15-4-2-1-3-5-15/h1-7,12,24H,8-11,13-14H2/b21-18+
InChIKey
KAMBGFDHBUKKJY-DYTRJAOYSA-N
Compound name
(NE)-N-(1'-benzyl-6-nitrospiro[3H-chromene-2,4'-piperidine]-4-ylidene)hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.1532 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.16048 183.7
[M+Na]+ 390.14242 186.6
[M-H]- 366.14592 191.1
[M+NH4]+ 385.18702 194.3
[M+K]+ 406.11636 179.2
[M+H-H2O]+ 350.15046 177.1
[M+HCOO]- 412.15140 199.8
[M+CH3COO]- 426.16705 211.0
[M+Na-2H]- 388.12787 191.5
[M]+ 367.15265 177.2
[M]- 367.15375 177.2
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

No patent data available for this compound.