CID 135850414

Einecs 293-816-3

Structural Information

Molecular Formula
C23H15ClN8O10S2
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC3=NC(=NC(=N3)N)Cl)S(=O)(=O)O)N=NC4=C5C=CC(=CC5=C(C=C4O)S(=O)(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C23H15ClN8O10S2/c24-21-27-22(25)29-23(28-21)26-10-1-3-12-9(5-10)6-17(44(40,41)42)19(20(12)34)31-30-18-13-4-2-11(32(35)36)7-14(13)16(8-15(18)33)43(37,38)39/h1-8,33-34H,(H,37,38,39)(H,40,41,42)(H3,25,26,27,28,29)
InChIKey
CXVIVGYWXRVCDR-UHFFFAOYSA-N
Compound name
7-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

662.0041 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.01138 215.8
[M+Na]+ 684.99332 227.2
[M-H]- 660.99682 215.1
[M+NH4]+ 680.03792 221.7
[M+K]+ 700.96726 215.5
[M+H-H2O]+ 645.00136 203.0
[M+HCOO]- 707.00230 223.7
[M+CH3COO]- 721.01795 263.2
[M+Na-2H]- 682.97877 242.9
[M]+ 662.00355 261.9
[M]- 662.00465 261.9
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