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 166.0
[M+Na]+ 371.96087 178.3
[M-H]- 347.96437 170.1
[M+NH4]+ 367.00547 181.7
[M+K]+ 387.93481 166.3
[M+H-H2O]+ 331.96891 166.4
[M+HCOO]- 393.96985 174.7
[M+CH3COO]- 407.98550 203.6
[M+Na-2H]- 369.94632 169.8
[M]+ 348.97110 187.2
[M]- 348.97220 187.2
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