CID 11971235

Einecs 301-401-6

Structural Information

Molecular Formula
C27H28Cl3N9O13S4
SMILES
C1=CC=C(C(=C1)N=NC2C(=NN(C2=O)C3=C(C=C(C=C3)NC4=NC(=NC(=N4)Cl)N(CCS(=O)(=O)CCCl)CCS(=O)(=O)CCCl)S(=O)(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H28Cl3N9O13S4/c28-7-11-53(43,44)13-9-38(10-14-54(45,46)12-8-29)27-33-25(30)32-26(34-27)31-16-5-6-18(20(15-16)56(50,51)52)39-23(40)21(22(37-39)24(41)42)36-35-17-3-1-2-4-19(17)55(47,48)49/h1-6,15,21H,7-14H2,(H,41,42)(H,47,48,49)(H,50,51,52)(H,31,32,33,34)
InChIKey
CCHIPBDXWMJHLD-UHFFFAOYSA-N
Compound name
1-[4-[[4-[bis[2-(2-chloroethylsulfonyl)ethyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]-5-oxo-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

918.9755 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.98278 213.7
[M+Na]+ 941.96472 226.1
[M-H]- 917.96822 213.0
[M+NH4]+ 937.00932 218.5
[M+K]+ 957.93866 210.3
[M+H-H2O]+ 901.97276 201.3
[M+HCOO]- 963.97370 220.4
[M+CH3COO]- 977.98935 224.3
[M+Na-2H]- 939.95017 227.8
[M]+ 918.97495 244.6
[M]- 918.97605 244.6
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.