CID 117661

25910-57-0

Structural Information

Molecular Formula
C12H11N5O2
SMILES
C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)[N+](=O)[O-]
InChI
InChI=1S/C12H11N5O2/c13-8-1-6-12(11(14)7-8)16-15-9-2-4-10(5-3-9)17(18)19/h1-7H,13-14H2
InChIKey
RBTJRVXVFMHGPM-UHFFFAOYSA-N
Compound name
4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

257.09128 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.098556 151.5
[M+Na]+ 280.080498 157.7
[M-H]- 256.084004 160.4
[M+NH4]+ 275.125103 166.9
[M+K]+ 296.054438 151.1
[M+H-H2O]+ 240.088540 147.0
[M+HCOO]- 302.089481 183.2
[M+CH3COO]- 316.105131 202.8
[M+Na-2H]- 278.065946 160.1
[M]+ 257.09073142 147.9
[M]- 257.09182858 147.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe