CID 4563862

882748-65-4

Structural Information

Molecular Formula
C15H12ClN3O5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCNC2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H12ClN3O5/c16-13-5-4-11(9-14(13)19(23)24)17-7-6-15(20)10-2-1-3-12(8-10)18(21)22/h1-5,8-9,17H,6-7H2
InChIKey
LOJXOGAPRXCIKT-UHFFFAOYSA-N
Compound name
3-(4-chloro-3-nitroanilino)-1-(3-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.04654 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.05382 179.0
[M+Na]+ 372.03576 183.0
[M-H]- 348.03926 184.7
[M+NH4]+ 367.08036 189.7
[M+K]+ 388.00970 170.9
[M+H-H2O]+ 332.04380 180.3
[M+HCOO]- 394.04474 199.7
[M+CH3COO]- 408.06039 202.1
[M+Na-2H]- 370.02121 184.9
[M]+ 349.04599 178.3
[M]- 349.04709 178.3
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.