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

48
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 164.1
[M+Na]+ 325.09072 166.3
[M-H]- 301.09422 169.2
[M+NH4]+ 320.13532 174.9
[M+K]+ 341.06466 155.6
[M+H-H2O]+ 285.09876 164.4
[M+HCOO]- 347.09970 188.2
[M+CH3COO]- 361.11535 197.3
[M+Na-2H]- 323.07617 169.5
[M]+ 302.10095 156.6
[M]- 302.10205 156.6
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