CID 3040325

Brn 1221774

Structural Information

Molecular Formula
C13H16ClNO4
SMILES
CCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(CO)O
InChI
InChI=1S/C13H16ClNO4/c1-2-11-13(18)15(6-9(17)7-16)10-5-8(14)3-4-12(10)19-11/h3-5,9,11,16-17H,2,6-7H2,1H3
InChIKey
LBPUNUNQVHOINP-UHFFFAOYSA-N
Compound name
6-chloro-4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

285.07678 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08406 161.4
[M+Na]+ 308.06600 169.9
[M-H]- 284.06950 162.6
[M+NH4]+ 303.11060 175.7
[M+K]+ 324.03994 166.3
[M+H-H2O]+ 268.07404 155.8
[M+HCOO]- 330.07498 171.8
[M+CH3COO]- 344.09063 196.2
[M+Na-2H]- 306.05145 164.4
[M]+ 285.07623 164.3
[M]- 285.07733 164.3
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