CID 776987

141856-57-7

Structural Information

Molecular Formula

C₁₁H₁₅N₅O₂

SMILES

CN1CN(CN=C1N[N+](=O)[O-])CC2=CC=CC=C2

InChI

InChI=1S/C11H15N5O2/c1-14-9-15(7-10-5-3-2-4-6-10)8-12-11(14)13-16(17)18/h2-6H,7-9H2,1H3,(H,12,13)

InChIKey

MZWBOWAWUNHSDJ-UHFFFAOYSA-N

Compound name

N-(3-benzyl-1-methyl-2,4-dihydro-1,3,5-triazin-6-yl)nitramide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 249.12257 Da
Monoisotopic Mass: 1.1
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]+	250.12985	154.1
[M+Na]+	272.11179	159.5
[M-H]-	248.11529	156.6
[M+NH4]+	267.15639	165.9
[M+K]+	288.08573	152.2
[M+H-H2O]+	232.11983	148.7
[M+HCOO]-	294.12077	174.8
[M+CH3COO]-	308.13642	189.8
[M+Na-2H]-	270.09724	162.8
[M]+	249.12202	149.4
[M]-	249.12312	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe