CID 3077644

135017-04-8

Structural Information

Molecular Formula
C15H22N6O
SMILES
CNC(=C(C#N)C#N)NCCNCC1=CC=C(O1)CN(C)C
InChI
InChI=1S/C15H22N6O/c1-18-15(12(8-16)9-17)20-7-6-19-10-13-4-5-14(22-13)11-21(2)3/h4-5,18-20H,6-7,10-11H2,1-3H3
InChIKey
PLQWDBQURPIPGP-UHFFFAOYSA-N
Compound name
2-[[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

302.18552 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19280 181.6
[M+Na]+ 325.17474 186.4
[M-H]- 301.17824 184.4
[M+NH4]+ 320.21934 190.3
[M+K]+ 341.14868 185.6
[M+H-H2O]+ 285.18278 163.5
[M+HCOO]- 347.18372 194.3
[M+CH3COO]- 361.19937 238.3
[M+Na-2H]- 323.16019 180.0
[M]+ 302.18497 173.3
[M]- 302.18607 173.3
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