CID 4051767

892155-46-3

Structural Information

Molecular Formula
C16H13ClN2O5
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)CCNC3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H13ClN2O5/c17-12-3-2-11(8-13(12)19(21)22)18-6-5-14(20)10-1-4-15-16(7-10)24-9-23-15/h1-4,7-8,18H,5-6,9H2
InChIKey
CECWKZSJJOIKOU-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitroanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.0513 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.058576 179.9
[M+Na]+ 371.040518 185.7
[M-H]- 347.044024 188.3
[M+NH4]+ 366.085123 192.1
[M+K]+ 387.014458 179.4
[M+H-H2O]+ 331.048560 177.6
[M+HCOO]- 393.049501 197.5
[M+CH3COO]- 407.065151 206.1
[M+Na-2H]- 369.025966 185.8
[M]+ 348.05075142 183.2
[M]- 348.05184858 183.2
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.