CID 11970831

Einecs 282-857-2

Structural Information

Molecular Formula
C31H24ClN9O9S3
SMILES
CC1=CC(=C(C=C1N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O)C)N=NC4=C5C=C(C=CC5=C(C=C4)NC6=NC(=NC(=N6)N)Cl)S(=O)(=O)O
InChI
InChI=1S/C31H24ClN9O9S3/c1-15-11-26(16(2)10-25(15)40-38-17-12-22-20(28(13-17)53(48,49)50)4-3-5-27(22)52(45,46)47)41-39-24-9-8-23(34-31-36-29(32)35-30(33)37-31)19-7-6-18(14-21(19)24)51(42,43)44/h3-14H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H3,33,34,35,36,37)
InChIKey
POKCJOUKBPAVKB-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

797.05475 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.062026 250.7
[M+Na]+ 820.043968 264.9
[M-H]- 796.047474 250.7
[M+NH4]+ 815.088573 256.8
[M+K]+ 836.017908 249.4
[M+H-H2O]+ 780.052010 236.2
[M+HCOO]- 842.052951 258.0
[M+CH3COO]- 856.068601 261.0
[M+Na-2H]- 818.029416 270.7
[M]+ 797.05420142 293.3
[M]- 797.05529858 293.3
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.