CID 3040324

Brn 1221695

Structural Information

Molecular Formula
C14H18ClNO4
SMILES
CCCC1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CC(CO)O
InChI
InChI=1S/C14H18ClNO4/c1-2-3-13-14(19)16(7-10(18)8-17)11-6-9(15)4-5-12(11)20-13/h4-6,10,13,17-18H,2-3,7-8H2,1H3
InChIKey
LDWCMLUEVKEVDR-UHFFFAOYSA-N
Compound name
6-chloro-4-(2,3-dihydroxypropyl)-2-propyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

299.09244 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09972 166.1
[M+Na]+ 322.08166 174.1
[M-H]- 298.08516 167.0
[M+NH4]+ 317.12626 179.7
[M+K]+ 338.05560 170.3
[M+H-H2O]+ 282.08970 160.2
[M+HCOO]- 344.09064 176.2
[M+CH3COO]- 358.10629 199.2
[M+Na-2H]- 320.06711 168.5
[M]+ 299.09189 169.3
[M]- 299.09299 169.3
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