CID 3040327

Brn 1219671

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC1C(=O)N(C2=C(O1)C=CC(=C2)C)CC(CO)O
InChI
InChI=1S/C13H17NO4/c1-8-3-4-12-11(5-8)14(6-10(16)7-15)13(17)9(2)18-12/h3-5,9-10,15-16H,6-7H2,1-2H3
InChIKey
BDPWNNNBRBTRMF-UHFFFAOYSA-N
Compound name
4-(2,3-dihydroxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

251.11575 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 156.4
[M+Na]+ 274.104968 164.1
[M-H]- 250.108474 157.6
[M+NH4]+ 269.149573 171.1
[M+K]+ 290.078908 162.2
[M+H-H2O]+ 234.113010 149.8
[M+HCOO]- 296.113951 171.3
[M+CH3COO]- 310.129601 192.5
[M+Na-2H]- 272.090416 159.7
[M]+ 251.11520142 157.1
[M]- 251.11629858 157.1
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