CID 3077660

135017-86-6

Structural Information

Molecular Formula
C20H28N6O
SMILES
C1CCCN(CC1)CC2=CC=C(O2)CNCCN3CCNC3=C(C#N)C#N
InChI
InChI=1S/C20H28N6O/c21-13-17(14-22)20-24-8-12-26(20)11-7-23-15-18-5-6-19(27-18)16-25-9-3-1-2-4-10-25/h5-6,23-24H,1-4,7-12,15-16H2
InChIKey
MYRGYOVGGPKBKY-UHFFFAOYSA-N
Compound name
2-[1-[2-[[5-(azepan-1-ylmethyl)furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

368.23245 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.23973 180.0
[M+Na]+ 391.22167 183.9
[M-H]- 367.22517 181.1
[M+NH4]+ 386.26627 184.3
[M+K]+ 407.19561 180.0
[M+H-H2O]+ 351.22971 159.3
[M+HCOO]- 413.23065 184.3
[M+CH3COO]- 427.24630 182.2
[M+Na-2H]- 389.20712 175.5
[M]+ 368.23190 165.6
[M]- 368.23300 165.6
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