CID 3077654

135017-80-0

Structural Information

Molecular Formula
C16H22N6O
SMILES
CN(C)CC1=CC=C(O1)CNCCN2CCNC2=C(C#N)C#N
InChI
InChI=1S/C16H22N6O/c1-21(2)12-15-4-3-14(23-15)11-19-5-7-22-8-6-20-16(22)13(9-17)10-18/h3-4,19-20H,5-8,11-12H2,1-2H3
InChIKey
YQWKSZPFQPPLDB-UHFFFAOYSA-N
Compound name
2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

314.18552 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19280 175.3
[M+Na]+ 337.17474 181.1
[M-H]- 313.17824 176.6
[M+NH4]+ 332.21934 182.9
[M+K]+ 353.14868 177.7
[M+H-H2O]+ 297.18278 156.1
[M+HCOO]- 359.18372 184.1
[M+CH3COO]- 373.19937 233.3
[M+Na-2H]- 335.16019 172.4
[M]+ 314.18497 165.5
[M]- 314.18607 165.5
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