CID 2125315

2-(chloromethyl)-4h-3,1-benzoxazin-4-one

Structural Information

Molecular Formula
C9H6ClNO2
SMILES
C1=CC=C2C(=C1)C(=O)OC(=N2)CCl
InChI
InChI=1S/C9H6ClNO2/c10-5-8-11-7-4-2-1-3-6(7)9(12)13-8/h1-4H,5H2
InChIKey
KKLTUGCIQRSGAH-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

195.00871 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.01599 133.8
[M+Na]+ 217.99793 145.7
[M-H]- 194.00143 138.2
[M+NH4]+ 213.04253 152.9
[M+K]+ 233.97187 142.5
[M+H-H2O]+ 178.00597 128.0
[M+HCOO]- 240.00691 152.0
[M+CH3COO]- 254.02256 148.5
[M+Na-2H]- 215.98338 144.2
[M]+ 195.00816 138.6
[M]- 195.00926 138.6
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