CID 3039086

42177-54-8

Structural Information

Molecular Formula
C14H9Cl2N3O6
SMILES
C1=CC(=C(C=C1C(=O)C(NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H9Cl2N3O6/c15-9-3-1-7(5-12(9)19(24)25)13(20)14(21)17-11-4-2-8(18(22)23)6-10(11)16/h1-6,14,17,21H
InChIKey
MIPRVNUPPDSGLE-UHFFFAOYSA-N
Compound name
2-(2-chloro-4-nitroanilino)-1-(4-chloro-3-nitrophenyl)-2-hydroxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.98685 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.99413 181.5
[M+Na]+ 407.97607 185.4
[M-H]- 383.97957 185.4
[M+NH4]+ 403.02067 190.5
[M+K]+ 423.95001 173.6
[M+H-H2O]+ 367.98411 184.6
[M+HCOO]- 429.98505 195.5
[M+CH3COO]- 444.00070 204.7
[M+Na-2H]- 405.96152 185.4
[M]+ 384.98630 181.3
[M]- 384.98740 181.3
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.