CID 56842952

85439-03-8

Structural Information

Molecular Formula
C16H21NO5
SMILES
CC1=C(C=CC(=C1)N(CCOC(=O)C)CCOC(=O)C)C=O
InChI
InChI=1S/C16H21NO5/c1-12-10-16(5-4-15(12)11-18)17(6-8-21-13(2)19)7-9-22-14(3)20/h4-5,10-11H,6-9H2,1-3H3
InChIKey
ZYVAZLMINRGIDY-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-4-formyl-3-methylanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.14197 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.149246 170.7
[M+Na]+ 330.131188 176.3
[M-H]- 306.134694 175.3
[M+NH4]+ 325.175793 185.9
[M+K]+ 346.105128 176.2
[M+H-H2O]+ 290.139230 163.1
[M+HCOO]- 352.140171 194.2
[M+CH3COO]- 366.155821 211.1
[M+Na-2H]- 328.116636 171.2
[M]+ 307.14142142 178.1
[M]- 307.14251858 178.1
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

No patent data available for this compound.