CID 3344848

Acid orange 3

Structural Information

Molecular Formula
C18H14N4O7S
SMILES
C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C18H14N4O7S/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12/h1-11,19-20H,(H,27,28,29)
InChIKey
OMOSYYVYEGXVHK-UHFFFAOYSA-N
Compound name
2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3151
Patents

430.05832 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.06560 189.6
[M+Na]+ 453.04754 201.6
[M+NH4]+ 448.09214 194.2
[M+K]+ 469.02148 200.3
[M-H]- 429.05104 196.5
[M+Na-2H]- 451.03299 197.8
[M]+ 430.05777 193.2
[M]- 430.05887 193.2
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