CID 2227

Arcaine

Structural Information

Molecular Formula
C6H16N6
SMILES
C(CCN=C(N)N)CN=C(N)N
InChI
InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)
InChIKey
HGMDNMBBCKDWTQ-UHFFFAOYSA-N
Compound name
2-[4-(diaminomethylideneamino)butyl]guanidine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

119
References

473
Patents

172.14365 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.15093 137.3
[M+Na]+ 195.13287 140.5
[M-H]- 171.13637 138.3
[M+NH4]+ 190.17747 155.6
[M+K]+ 211.10681 140.8
[M+H-H2O]+ 155.14091 129.4
[M+HCOO]- 217.14185 165.7
[M+CH3COO]- 231.15750 199.1
[M+Na-2H]- 193.11832 139.9
[M]+ 172.14310 130.6
[M]- 172.14420 130.6
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