CID 9576081

Oxabetrinil

Structural Information

Molecular Formula
C12H12N2O3
SMILES
C1COC(O1)CO/N=C(\C#N)/C2=CC=CC=C2
InChI
InChI=1S/C12H12N2O3/c13-8-11(10-4-2-1-3-5-10)14-17-9-12-15-6-7-16-12/h1-5,12H,6-7,9H2/b14-11+
InChIKey
WFVUIONFJOAYPK-SDNWHVSQSA-N
Compound name
(Z)-N-(1,3-dioxolan-2-ylmethoxy)benzenecarboximidoyl cyanide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

11137
Patents

232.0848 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 150.1
[M+Na]+ 255.074018 157.9
[M-H]- 231.077524 156.8
[M+NH4]+ 250.118623 164.8
[M+K]+ 271.047958 156.7
[M+H-H2O]+ 215.082060 135.9
[M+HCOO]- 277.083001 169.7
[M+CH3COO]- 291.098651 202.2
[M+Na-2H]- 253.059466 155.6
[M]+ 232.08425142 146.2
[M]- 232.08534858 146.2
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