CID 3065770

Brn 3221309

Structural Information

Molecular Formula
C12H16Cl2N2O7
SMILES
C1=C(C(=CC(=C1Cl)Cl)[N+](=O)[O-])NCC(C(C(C(CO)O)O)O)O
InChI
InChI=1S/C12H16Cl2N2O7/c13-5-1-7(8(16(22)23)2-6(5)14)15-3-9(18)11(20)12(21)10(19)4-17/h1-2,9-12,15,17-21H,3-4H2
InChIKey
IIKLGEAJJCZMFR-UHFFFAOYSA-N
Compound name
6-(4,5-dichloro-2-nitroanilino)hexane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.03345 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.04073 173.9
[M+Na]+ 393.02267 181.4
[M+NH4]+ 388.06727 177.1
[M+K]+ 408.99661 183.0
[M-H]- 369.02617 171.9
[M+Na-2H]- 391.00812 173.4
[M]+ 370.03290 174.2
[M]- 370.03400 174.2
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.