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

1
Patents

251.11575 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 156.4
[M+Na]+ 274.10497 164.1
[M-H]- 250.10847 157.6
[M+NH4]+ 269.14957 171.1
[M+K]+ 290.07891 162.2
[M+H-H2O]+ 234.11301 149.8
[M+HCOO]- 296.11395 171.3
[M+CH3COO]- 310.12960 192.5
[M+Na-2H]- 272.09042 159.7
[M]+ 251.11520 157.1
[M]- 251.11630 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