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]+ 237.04253 146.2
[M+Na]+ 259.02447 158.2
[M-H]- 235.02797 149.0
[M+NH4]+ 254.06907 161.8
[M+K]+ 274.99841 153.0
[M+H-H2O]+ 219.03251 133.6
[M+HCOO]- 281.03345 158.1
[M+CH3COO]- 295.04910 201.1
[M+Na-2H]- 257.00992 152.4
[M]+ 236.03470 143.7
[M]- 236.03580 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.