CID 44151326

Reactive orange 122

Structural Information

Molecular Formula
C31H24ClN7O16S5
SMILES
C1=CC2=C(C=CC(=C2S(=O)(=O)O)NN=C3C(=CC4=C(C3=O)C=CC(=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)CCOS(=O)(=O)O)Cl)S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C31H24ClN7O16S5/c32-29-35-30(33-17-4-7-19(8-5-17)56(41,42)13-12-55-60(52,53)54)37-31(36-29)34-18-6-9-20-16(14-18)15-25(58(46,47)48)26(27(20)40)39-38-23-11-10-21-22(28(23)59(49,50)51)2-1-3-24(21)57(43,44)45/h1-11,14-15,38H,12-13H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,33,34,35,36,37)
InChIKey
SEUGJRXIOXVZFL-UHFFFAOYSA-N
Compound name
2-[2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

944.95715 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.96443 250.4
[M+Na]+ 967.94637 264.6
[M-H]- 943.94987 251.9
[M+NH4]+ 962.99097 256.4
[M+K]+ 983.92031 248.2
[M+H-H2O]+ 927.95441 239.3
[M+HCOO]- 989.95535 257.7
[M+CH3COO]- 1003.9710 260.6
[M+Na-2H]- 965.93182 266.2
[M]+ 944.95660 286.0
[M]- 944.95770 286.0
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.