CID 3040328

Brn 1015926

Structural Information

Molecular Formula
C16H23NO5
SMILES
CCCC1=CC2=C(C(=C1)OC)OC(C(=O)N2CC(CO)O)C
InChI
InChI=1S/C16H23NO5/c1-4-5-11-6-13-15(14(7-11)21-3)22-10(2)16(20)17(13)8-12(19)9-18/h6-7,10,12,18-19H,4-5,8-9H2,1-3H3
InChIKey
NKVJVYUVRMDBEE-UHFFFAOYSA-N
Compound name
4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-propyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

309.15762 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.164896 172.8
[M+Na]+ 332.146838 179.9
[M-H]- 308.150344 173.9
[M+NH4]+ 327.191443 185.3
[M+K]+ 348.120778 178.1
[M+H-H2O]+ 292.154880 165.7
[M+HCOO]- 354.155821 186.8
[M+CH3COO]- 368.171471 205.1
[M+Na-2H]- 330.132286 174.0
[M]+ 309.15707142 176.5
[M]- 309.15816858 176.5
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