CID 3040333

52042-36-1

Structural Information

Molecular Formula
C16H21NO5
SMILES
CC1C(=O)N(C2=C(O1)C(=CC(=C2)CC=C)OC)CC(CO)O
InChI
InChI=1S/C16H21NO5/c1-4-5-11-6-13-15(14(7-11)21-3)22-10(2)16(20)17(13)8-12(19)9-18/h4,6-7,10,12,18-19H,1,5,8-9H2,2-3H3
InChIKey
ZSHDQEWJQHCKKL-UHFFFAOYSA-N
Compound name
4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

307.14197 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.149246 171.3
[M+Na]+ 330.131188 178.7
[M-H]- 306.134694 172.4
[M+NH4]+ 325.175793 183.8
[M+K]+ 346.105128 176.2
[M+H-H2O]+ 290.139230 164.3
[M+HCOO]- 352.140171 185.5
[M+CH3COO]- 366.155821 204.4
[M+Na-2H]- 328.116636 172.5
[M]+ 307.14142142 174.3
[M]- 307.14251858 174.3
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