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

1
Patents

309.15762 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.16490 172.8
[M+Na]+ 332.14684 179.9
[M-H]- 308.15034 173.9
[M+NH4]+ 327.19144 185.3
[M+K]+ 348.12078 178.1
[M+H-H2O]+ 292.15488 165.7
[M+HCOO]- 354.15582 186.8
[M+CH3COO]- 368.17147 205.1
[M+Na-2H]- 330.13229 174.0
[M]+ 309.15707 176.5
[M]- 309.15817 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