CID 3077646

135017-09-3

Structural Information

Molecular Formula
C16H24N6O
SMILES
CNC(=C(C#N)C#N)NCCCNCC1=CC=C(O1)CN(C)C
InChI
InChI=1S/C16H24N6O/c1-19-16(13(9-17)10-18)21-8-4-7-20-11-14-5-6-15(23-14)12-22(2)3/h5-6,19-21H,4,7-8,11-12H2,1-3H3
InChIKey
YWRHXMDRMYMNBF-UHFFFAOYSA-N
Compound name
2-[[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]propylamino]-(methylamino)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

316.20117 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.20845 184.1
[M+Na]+ 339.19039 188.6
[M-H]- 315.19389 186.8
[M+NH4]+ 334.23499 192.5
[M+K]+ 355.16433 187.7
[M+H-H2O]+ 299.19843 166.0
[M+HCOO]- 361.19937 196.6
[M+CH3COO]- 375.21502 240.1
[M+Na-2H]- 337.17584 182.2
[M]+ 316.20062 176.1
[M]- 316.20172 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe