CID 3039052

42069-47-6

Structural Information

Molecular Formula
C14H10ClN3O6
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C(NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)O
InChI
InChI=1S/C14H10ClN3O6/c15-11-7-10(18(23)24)4-5-12(11)16-14(20)13(19)8-2-1-3-9(6-8)17(21)22/h1-7,14,16,20H
InChIKey
GABKCPQEIURBBA-UHFFFAOYSA-N
Compound name
2-(2-chloro-4-nitroanilino)-2-hydroxy-1-(3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.02582 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.03310 174.3
[M+Na]+ 374.01504 177.7
[M-H]- 350.01854 178.9
[M+NH4]+ 369.05964 184.0
[M+K]+ 389.98898 166.2
[M+H-H2O]+ 334.02308 176.1
[M+HCOO]- 396.02402 193.2
[M+CH3COO]- 410.03967 199.3
[M+Na-2H]- 372.00049 179.7
[M]+ 351.02527 172.2
[M]- 351.02637 172.2
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.