CID 55285401

4-(aminomethyl)oxane-4-carbonitrile

Structural Information

Molecular Formula
C7H12N2O
SMILES
C1COCCC1(CN)C#N
InChI
InChI=1S/C7H12N2O/c8-5-7(6-9)1-3-10-4-2-7/h1-5,8H2
InChIKey
WRAFVYHNHMNOCQ-UHFFFAOYSA-N
Compound name
4-(aminomethyl)oxane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

140.09496 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.102236 127.9
[M+Na]+ 163.084178 135.9
[M-H]- 139.087684 131.0
[M+NH4]+ 158.128783 147.3
[M+K]+ 179.058118 134.5
[M+H-H2O]+ 123.092220 116.5
[M+HCOO]- 185.093161 145.4
[M+CH3COO]- 199.108811 186.3
[M+Na-2H]- 161.069626 135.4
[M]+ 140.09441142 119.0
[M]- 140.09550858 119.0
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