CID 3056558

7-oxabicyclo(2.2.1)heptane-2,3-diacetonitrile

Structural Information

Molecular Formula
C10H12N2O
SMILES
C1CC2C(C(C1O2)CC#N)CC#N
InChI
InChI=1S/C10H12N2O/c11-5-3-7-8(4-6-12)10-2-1-9(7)13-10/h7-10H,1-4H2
InChIKey
JZMHFZCLNHTHSO-UHFFFAOYSA-N
Compound name
2-[3-(cyanomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.09496 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.10224 146.9
[M+Na]+ 199.08418 157.9
[M-H]- 175.08768 150.3
[M+NH4]+ 194.12878 163.0
[M+K]+ 215.05812 152.1
[M+H-H2O]+ 159.09222 132.8
[M+HCOO]- 221.09316 157.8
[M+CH3COO]- 235.10881 214.1
[M+Na-2H]- 197.06963 148.9
[M]+ 176.09441 139.8
[M]- 176.09551 139.8
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

No patent data available for this compound.