CID 3040326

Brn 1222802

Structural Information

Molecular Formula
C12H13BrClNO4
SMILES
CC1C(=O)N(C2=CC(=C(C=C2O1)Br)Cl)CC(CO)O
InChI
InChI=1S/C12H13BrClNO4/c1-6-12(18)15(4-7(17)5-16)10-3-9(14)8(13)2-11(10)19-6/h2-3,6-7,16-17H,4-5H2,1H3
InChIKey
VXAFCDRTJSDYLC-UHFFFAOYSA-N
Compound name
7-bromo-6-chloro-4-(2,3-dihydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

348.97165 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.97893 167.0
[M+Na]+ 371.96087 170.3
[M+NH4]+ 367.00547 170.1
[M+K]+ 387.93481 171.2
[M-H]- 347.96437 166.8
[M+Na-2H]- 369.94632 166.2
[M]+ 348.97110 166.3
[M]- 348.97220 166.3
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