CID 5939

Biguanide

Structural Information

Molecular Formula
C2H7N5
SMILES
C(=NC(=N)N)(N)N
InChI
InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)
InChIKey
XNCOSPRUTUOJCJ-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)guanidine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4190
References

97178
Patents

101.070145 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 102.07742 118.2
[M+Na]+ 124.05936 123.5
[M-H]- 100.06287 119.0
[M+NH4]+ 119.10397 139.3
[M+K]+ 140.03330 123.9
[M+H-H2O]+ 84.067405 111.8
[M+HCOO]- 146.06835 146.1
[M+CH3COO]- 160.08400 179.5
[M+Na-2H]- 122.04481 122.9
[M]+ 101.06960 109.8
[M]- 101.07069 109.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe