CID 3040332

4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-2h-1,4-benzoxazin-3(4h)-one

Structural Information

Molecular Formula
C13H17NO5
SMILES
CC1C(=O)N(C2=C(O1)C=CC(=C2)OC)CC(CO)O
InChI
InChI=1S/C13H17NO5/c1-8-13(17)14(6-9(16)7-15)11-5-10(18-2)3-4-12(11)19-8/h3-5,8-9,15-16H,6-7H2,1-2H3
InChIKey
JTGYANNQAYVGBS-UHFFFAOYSA-N
Compound name
4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

267.1107 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11798 158.9
[M+Na]+ 290.09992 166.4
[M-H]- 266.10342 160.1
[M+NH4]+ 285.14452 172.8
[M+K]+ 306.07386 165.2
[M+H-H2O]+ 250.10796 152.1
[M+HCOO]- 312.10890 174.0
[M+CH3COO]- 326.12455 194.8
[M+Na-2H]- 288.08537 162.3
[M]+ 267.11015 161.1
[M]- 267.11125 161.1
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