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 169.0
[M+Na]+ 393.02267 172.2
[M-H]- 369.02617 165.5
[M+NH4]+ 388.06727 178.0
[M+K]+ 408.99661 164.6
[M+H-H2O]+ 353.03071 170.7
[M+HCOO]- 415.03165 175.6
[M+CH3COO]- 429.04730 199.9
[M+Na-2H]- 391.00812 168.2
[M]+ 370.03290 168.3
[M]- 370.03400 168.3
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.