CID 101441

40074-04-2

Structural Information

Molecular Formula

C₄H₈N₄O₂

SMILES

C(NC(=NCO)NC#N)O

InChI

InChI=1S/C4H8N4O2/c5-1-6-4(7-2-9)8-3-10/h9-10H,2-3H2,(H2,6,7,8)

InChIKey

IPGBSGQYXVGOAA-UHFFFAOYSA-N

Compound name

1-cyano-2,3-bis(hydroxymethyl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 144.06473 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]+	145.07201	129.7
[M+Na]+	167.05395	136.3
[M-H]-	143.05745	129.2
[M+NH4]+	162.09855	147.2
[M+K]+	183.02789	137.0
[M+H-H2O]+	127.06199	117.4
[M+HCOO]-	189.06293	151.3
[M+CH3COO]-	203.07858	189.6
[M+Na-2H]-	165.03940	135.9
[M]+	144.06418	122.2
[M]-	144.06528	122.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe