CID 93614

Brn 0558845

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₃S

SMILES

CN1CCC2CC1N(C2)C(=O)C3=CC=C(S3)[N+](=O)[O-]

InChI

InChI=1S/C12H15N3O3S/c1-13-5-4-8-6-10(13)14(7-8)12(16)9-2-3-11(19-9)15(17)18/h2-3,8,10H,4-7H2,1H3

InChIKey

WNDHIVCXRIBPCM-UHFFFAOYSA-N

Compound name

(2-methyl-2,7-diazabicyclo[3.2.1]octan-7-yl)-(5-nitrothiophen-2-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.0834 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	282.090676	163.4
[M+Na]+	304.072618	169.3
[M-H]-	280.076124	167.2
[M+NH4]+	299.117223	181.4
[M+K]+	320.046558	162.9
[M+H-H2O]+	264.080660	161.9
[M+HCOO]-	326.081601	176.7
[M+CH3COO]-	340.097251	191.5
[M+Na-2H]-	302.058066	164.0
[M]+	281.08285142	161.5
[M]-	281.08394858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.