CID 120340

7-chloro-2-methyl-3,1-benzoxazin-4-one

Structural Information

Molecular Formula
C9H6ClNO2
SMILES
CC1=NC2=C(C=CC(=C2)Cl)C(=O)O1
InChI
InChI=1S/C9H6ClNO2/c1-5-11-8-4-6(10)2-3-7(8)9(12)13-5/h2-4H,1H3
InChIKey
KLQIQAQXHDSJFH-UHFFFAOYSA-N
Compound name
7-chloro-2-methyl-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
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 133.7
[M+Na]+ 217.99793 146.5
[M-H]- 194.00143 138.6
[M+NH4]+ 213.04253 153.2
[M+K]+ 233.97187 143.4
[M+H-H2O]+ 178.00597 128.1
[M+HCOO]- 240.00691 151.9
[M+CH3COO]- 254.02256 148.8
[M+Na-2H]- 215.98338 143.4
[M]+ 195.00816 138.9
[M]- 195.00926 138.9
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