CID 22035

5791-00-4

Structural Information

Molecular Formula
C9H8ClNO2
SMILES
CC1C(=O)NC2=C(O1)C=CC(=C2)Cl
InChI
InChI=1S/C9H8ClNO2/c1-5-9(12)11-7-4-6(10)2-3-8(7)13-5/h2-5H,1H3,(H,11,12)
InChIKey
MGOCBXKZDZRPMK-UHFFFAOYSA-N
Compound name
6-chloro-2-methyl-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

197.02435 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03163 137.2
[M+Na]+ 220.01357 147.5
[M-H]- 196.01707 140.0
[M+NH4]+ 215.05817 155.7
[M+K]+ 235.98751 143.9
[M+H-H2O]+ 180.02161 132.0
[M+HCOO]- 242.02255 151.1
[M+CH3COO]- 256.03820 180.0
[M+Na-2H]- 217.99902 144.5
[M]+ 197.02380 137.7
[M]- 197.02490 137.7
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

patents stripe