CID 3327922

351003-20-8

Structural Information

Molecular Formula
C11H9ClN2O2
SMILES
C1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCC#N
InChI
InChI=1S/C11H9ClN2O2/c12-8-2-3-10-9(6-8)14(5-1-4-13)11(15)7-16-10/h2-3,6H,1,5,7H2
InChIKey
WLSJNBIUCRGWQJ-UHFFFAOYSA-N
Compound name
3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.03525 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.042526 146.2
[M+Na]+ 259.024468 158.2
[M-H]- 235.027974 149.0
[M+NH4]+ 254.069073 161.8
[M+K]+ 274.998408 153.0
[M+H-H2O]+ 219.032510 133.6
[M+HCOO]- 281.033451 158.1
[M+CH3COO]- 295.049101 201.1
[M+Na-2H]- 257.009916 152.4
[M]+ 236.03470142 143.7
[M]- 236.03579858 143.7
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.