CID 26368

Hexahydro-1,3,5-trinitroso-1,3,5-triazine

Structural Information

Molecular Formula

C₃H₆N₆O₃

SMILES

C1N(CN(CN1N=O)N=O)N=O

InChI

InChI=1S/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2

InChIKey

HFWOSHMLDRSIDN-UHFFFAOYSA-N

Compound name

1,3,5-trinitroso-1,3,5-triazinane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 32
References: 323
Patents: 174.05014 Da
Monoisotopic Mass: 0.2
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]+	175.057416	129.6
[M+Na]+	197.039358	137.6
[M-H]-	173.042864	133.4
[M+NH4]+	192.083963	146.6
[M+K]+	213.013298	139.6
[M+H-H2O]+	157.047400	120.4
[M+HCOO]-	219.048341	156.5
[M+CH3COO]-	233.063991	191.3
[M+Na-2H]-	195.024806	139.4
[M]+	174.04959142	130.9
[M]-	174.05068858	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe