CID 6913192

Reactive red 195

Structural Information

Molecular Formula
C31H24ClN7O19S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=CC(=CC4=C3C(=O)/C(=N\NC5=C(C6=C(C=C5)C(=CC=C6)S(=O)(=O)O)S(=O)(=O)O)/C(=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C31H24ClN7O19S6/c32-29-35-30(33-16-3-1-4-17(13-16)59(41,42)10-9-58-64(55,56)57)37-31(36-29)34-22-14-18(60(43,44)45)11-15-12-24(62(49,50)51)26(27(40)25(15)22)39-38-21-8-7-19-20(28(21)63(52,53)54)5-2-6-23(19)61(46,47)48/h1-8,11-14,38H,9-10H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,33,34,35,36,37)/b39-26-
InChIKey
XBMPHPQANHEEPQ-ZSBPYGRISA-N
Compound name
(3E)-5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonaphthalen-2-yl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

29
References

0
Patents

1024.914 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.9213 251.9
[M+Na]+ 1047.9032 266.3
[M-H]- 1023.9067 254.7
[M+NH4]+ 1042.9478 258.2
[M+K]+ 1063.8772 250.1
[M+H-H2O]+ 1007.9113 243.1
[M+HCOO]- 1069.9122 259.4
[M+CH3COO]- 1083.9279 262.1
[M+Na-2H]- 1045.8887 267.9
[M]+ 1024.9135 286.1
[M]- 1024.9145 286.1
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.