CID 76318

Cyanobiguanide

Structural Information

Molecular Formula

C₃H₆N₆

SMILES

C(#N)N=C(N)N=C(N)N

InChI

InChI=1S/C3H6N6/c4-1-8-3(7)9-2(5)6/h(H6,5,6,7,8,9)

InChIKey

BYMLAARMPRFEIG-UHFFFAOYSA-N

Compound name

2-cyano-1-(diaminomethylidene)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 126.06539 Da
Monoisotopic Mass: -1.6
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]+	127.072666	129.6
[M+Na]+	149.054608	136.0
[M-H]-	125.058114	131.4
[M+NH4]+	144.099213	147.9
[M+K]+	165.028548	137.8
[M+H-H2O]+	109.062650	116.3
[M+HCOO]-	171.063591	154.0
[M+CH3COO]-	185.079241	197.6
[M+Na-2H]-	147.040056	133.5
[M]+	126.06484142	118.8
[M]-	126.06593858	118.8

Literature stripe

literature stripe

Patent stripe

patents stripe