CID 4101

Methenamine

Structural Information

Molecular Formula

C₆H₁₂N₄

SMILES

C1N2CN3CN1CN(C2)C3

InChI

InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2

InChIKey

VKYKSIONXSXAKP-UHFFFAOYSA-N

Compound name

1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 1903
References: 98824
Patents: 140.1062 Da
Monoisotopic Mass: 0.3
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]+	141.113476	129.0
[M+Na]+	163.095418	133.0
[M-H]-	139.098924	119.5
[M+NH4]+	158.140023	150.2
[M+K]+	179.069358	131.5
[M+H-H2O]+	123.103460	120.7
[M+HCOO]-	185.104401	133.9
[M+CH3COO]-	199.120051	137.8
[M+Na-2H]-	161.080866	142.5
[M]+	140.10565142	128.5
[M]-	140.10674858	128.5

Literature stripe

literature stripe

Patent stripe

patents stripe