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]+ 349.05858 179.9
[M+Na]+ 371.04052 185.7
[M-H]- 347.04402 188.3
[M+NH4]+ 366.08512 192.1
[M+K]+ 387.01446 179.4
[M+H-H2O]+ 331.04856 177.6
[M+HCOO]- 393.04950 197.5
[M+CH3COO]- 407.06515 206.1
[M+Na-2H]- 369.02597 185.8
[M]+ 348.05075 183.2
[M]- 348.05185 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.