CID 3051913

2h-1,4-benzoxazine, 3,4-dihydro-6-chloro-4-(((3,4,5-trimethoxyphenyl)amino)acetyl)-

Structural Information

Molecular Formula
C19H21ClN2O5
SMILES
COC1=CC(=CC(=C1OC)OC)NCC(=O)N2CCOC3=C2C=C(C=C3)Cl
InChI
InChI=1S/C19H21ClN2O5/c1-24-16-9-13(10-17(25-2)19(16)26-3)21-11-18(23)22-6-7-27-15-5-4-12(20)8-14(15)22/h4-5,8-10,21H,6-7,11H2,1-3H3
InChIKey
AXQSXJQZDMOCTL-UHFFFAOYSA-N
Compound name
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1139 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12118 190.5
[M+Na]+ 415.10312 198.1
[M-H]- 391.10662 197.2
[M+NH4]+ 410.14772 200.9
[M+K]+ 431.07706 195.5
[M+H-H2O]+ 375.11116 181.4
[M+HCOO]- 437.11210 204.2
[M+CH3COO]- 451.12775 222.8
[M+Na-2H]- 413.08857 193.3
[M]+ 392.11335 197.6
[M]- 392.11445 197.6
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

No patent data available for this compound.