CID 15484

N-dodecylbiguanide semisulfate hydrate

Structural Information

Molecular Formula

C₁₄H₃₁N₅

SMILES

CCCCCCCCCCCCN=C(N)N=C(N)N

InChI

InChI=1S/C14H31N5/c1-2-3-4-5-6-7-8-9-10-11-12-18-14(17)19-13(15)16/h2-12H2,1H3,(H6,15,16,17,18,19)

InChIKey

KOUTYMWBZYMGBR-UHFFFAOYSA-N

Compound name

1-(diaminomethylidene)-2-dodecylguanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 269.25793 Da
Monoisotopic Mass: 3.8
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]+	270.26521	170.7
[M+Na]+	292.24715	171.5
[M-H]-	268.25065	170.8
[M+NH4]+	287.29175	186.1
[M+K]+	308.22109	170.0
[M+H-H2O]+	252.25519	162.0
[M+HCOO]-	314.25613	196.3
[M+CH3COO]-	328.27178	217.6
[M+Na-2H]-	290.23260	170.1
[M]+	269.25738	168.7
[M]-	269.25848	168.7

Literature stripe

literature stripe

Patent stripe

patents stripe