CID 164316

Direct yellow 96, tetramethylammonium salt

Structural Information

Molecular Formula
C39H34N10O13S4
SMILES
CC1=C(C=CC(=C1)NC2=NC(=NC(=N2)NCCO)NC3=CC(=C(C=C3)N=NC4=CC5=C(C=CC=C5S(=O)(=O)O)C(=C4)S(=O)(=O)O)C)N=NC6=CC7=C(C=CC=C7S(=O)(=O)O)C(=C6)S(=O)(=O)O
InChI
InChI=1S/C39H34N10O13S4/c1-21-15-23(9-11-31(21)48-46-25-17-29-27(35(19-25)65(57,58)59)5-3-7-33(29)63(51,52)53)41-38-43-37(40-13-14-50)44-39(45-38)42-24-10-12-32(22(2)16-24)49-47-26-18-30-28(36(20-26)66(60,61)62)6-4-8-34(30)64(54,55)56/h3-12,15-20,50H,13-14H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,40,41,42,43,44,45)
InChIKey
UHLVINFHJXUXCW-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

91
Patents

978.11896 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.12624 276.5
[M+Na]+ 1001.1082 285.3
[M+NH4]+ 996.15278 282.6
[M+K]+ 1017.0821 281.9
[M-H]- 977.11168 278.1
[M+Na-2H]- 999.09363 302.2
[M]+ 978.11841 281.4
[M]- 978.11951 281.4
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