CID 37029938

1052707-07-9

Structural Information

Molecular Formula
C14H14N4O4
SMILES
C1=CC(=CC=C1[C@@H]([C@H](C2=CC=C(C=C2)[N+](=O)[O-])N)N)[N+](=O)[O-]
InChI
InChI=1S/C14H14N4O4/c15-13(9-1-5-11(6-2-9)17(19)20)14(16)10-3-7-12(8-4-10)18(21)22/h1-8,13-14H,15-16H2/t13-,14-/m0/s1
InChIKey
XXBNXRXPIYAHOW-KBPBESRZSA-N
Compound name
(1S,2S)-1,2-bis(4-nitrophenyl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

302.1015 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.10878 168.3
[M+Na]+ 325.09072 179.7
[M+NH4]+ 320.13532 174.6
[M+K]+ 341.06466 180.1
[M-H]- 301.09422 174.9
[M+Na-2H]- 323.07617 174.4
[M]+ 302.10095 171.3
[M]- 302.10205 171.3
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

patents stripe