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

97
Patents

140.09496 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.10224 127.9
[M+Na]+ 163.08418 135.9
[M-H]- 139.08768 131.0
[M+NH4]+ 158.12878 147.3
[M+K]+ 179.05812 134.5
[M+H-H2O]+ 123.09222 116.5
[M+HCOO]- 185.09316 145.4
[M+CH3COO]- 199.10881 186.3
[M+Na-2H]- 161.06963 135.4
[M]+ 140.09441 119.0
[M]- 140.09551 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