CID 89656

22316-45-6

Structural Information

Molecular Formula
C17H15ClN2O5
SMILES
CCOC(=O)CC(=O)N(C1=CC=CC=C1)C2=C(C=CC(=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H15ClN2O5/c1-2-25-17(22)11-16(21)19(13-6-4-3-5-7-13)15-10-12(18)8-9-14(15)20(23)24/h3-10H,2,11H2,1H3
InChIKey
ZRYOWWCGEBQSKY-UHFFFAOYSA-N
Compound name
ethyl 3-(N-(5-chloro-2-nitrophenyl)anilino)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

362.06696 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.07424 181.4
[M+Na]+ 385.05618 186.2
[M-H]- 361.05968 188.9
[M+NH4]+ 380.10078 193.6
[M+K]+ 401.03012 179.6
[M+H-H2O]+ 345.06422 178.1
[M+HCOO]- 407.06516 201.7
[M+CH3COO]- 421.08081 211.1
[M+Na-2H]- 383.04163 184.5
[M]+ 362.06641 185.3
[M]- 362.06751 185.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe