CID 165362689

C.i.reactive blue 236

Structural Information

Molecular Formula
C23H16ClN7O11S3
SMILES
C1=CC=C2C(=C1)C(=CC(=C2N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)N)Cl)O)O)S(=O)(=O)O
InChI
InChI=1S/C23H16ClN7O11S3/c24-21-27-22(25)29-23(28-21)26-13-7-10(43(34,35)36)5-9-6-16(45(40,41)42)19(20(33)17(9)13)31-30-18-12-4-2-1-3-11(12)15(8-14(18)32)44(37,38)39/h1-8,32-33H,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H3,25,26,27,28,29)
InChIKey
XTOUNHFFVNQIIZ-UHFFFAOYSA-N
Compound name
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.9758 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.98308 227.6
[M+Na]+ 719.96502 240.4
[M-H]- 695.96852 225.7
[M+NH4]+ 715.00962 232.5
[M+K]+ 735.93896 225.9
[M+H-H2O]+ 679.97306 214.2
[M+HCOO]- 741.97400 234.2
[M+CH3COO]- 755.98965 238.0
[M+Na-2H]- 717.95047 243.4
[M]+ 696.97525 261.4
[M]- 696.97635 261.4
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

No patent data available for this compound.