CID 52322

2,4,6-trinitrobenzylamine

Structural Information

Molecular Formula

C₇H₆N₄O₆

SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])CN)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C7H6N4O6/c8-3-5-6(10(14)15)1-4(9(12)13)2-7(5)11(16)17/h1-2H,3,8H2

InChIKey

JUKFDOUPBXLRHV-UHFFFAOYSA-N

Compound name

(2,4,6-trinitrophenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 242.02873 Da
Monoisotopic Mass: 0.1
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]+	243.03601	152.7
[M+Na]+	265.01795	158.3
[M+NH4]+	260.06255	161.3
[M+K]+	280.99189	168.3
[M-H]-	241.02145	148.9
[M+Na-2H]-	263.00340	151.6
[M]+	242.02818	154.5
[M]-	242.02928	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe