CID 93368

Lucifer yellow ch dilithium salt

Structural Information

Molecular Formula
C13H11N5O9S2
SMILES
C1=C(C=C2C3=C1C(=C(C=C3C(=O)N(C2=O)NC(=O)NN)S(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C13H11N5O9S2/c14-10-5-1-4(28(22,23)24)2-6-9(5)7(3-8(10)29(25,26)27)12(20)18(11(6)19)17-13(21)16-15/h1-3H,14-15H2,(H2,16,17,21)(H,22,23,24)(H,25,26,27)
InChIKey
OVPVVOAYSGVQSZ-UHFFFAOYSA-N
Compound name
6-amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1651
References

2118
Patents

444.99982 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.00710 188.1
[M+Na]+ 467.98904 193.0
[M-H]- 443.99254 186.1
[M+NH4]+ 463.03364 194.4
[M+K]+ 483.96298 189.5
[M+H-H2O]+ 427.99708 182.1
[M+HCOO]- 489.99802 193.3
[M+CH3COO]- 504.01367 233.5
[M+Na-2H]- 465.97449 197.2
[M]+ 444.99927 190.0
[M]- 445.00037 190.0
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