CID 120060

2,2'-((3-nitrophenyl)imino)bisethyl diacetate

Structural Information

Molecular Formula
C14H18N2O6
SMILES
CC(=O)OCCN(CCOC(=O)C)C1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C14H18N2O6/c1-11(17)21-8-6-15(7-9-22-12(2)18)13-4-3-5-14(10-13)16(19)20/h3-5,10H,6-9H2,1-2H3
InChIKey
PMKZSNHGWMGRPQ-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-3-nitroanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

310.1165 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.123776 170.0
[M+Na]+ 333.105718 173.8
[M-H]- 309.109224 174.3
[M+NH4]+ 328.150323 183.7
[M+K]+ 349.079658 170.3
[M+H-H2O]+ 293.113760 166.6
[M+HCOO]- 355.114701 194.7
[M+CH3COO]- 369.130351 203.5
[M+Na-2H]- 331.091166 173.4
[M]+ 310.11595142 174.0
[M]- 310.11704858 174.0
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.