CID 117018

71130-53-5

Structural Information

Molecular Formula
C23H28Cl2N4O5S2
SMILES
CCN1C2=CC(=C(C=C2N(C1=CC=C3C(=O)N(C(=S)N(C3=O)CC)CC)CCCCS(=O)(=O)O)Cl)Cl
InChI
InChI=1S/C23H28Cl2N4O5S2/c1-4-26-18-13-16(24)17(25)14-19(18)29(11-7-8-12-36(32,33)34)20(26)10-9-15-21(30)27(5-2)23(35)28(6-3)22(15)31/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,32,33,34)
InChIKey
KHDKWJBBMBVSON-UHFFFAOYSA-N
Compound name
4-[5,6-dichloro-2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)ethylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.0878 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.09508 239.9
[M+Na]+ 597.07702 249.3
[M+NH4]+ 592.12162 241.7
[M+K]+ 613.05096 240.9
[M-H]- 573.08052 237.4
[M+Na-2H]- 595.06247 236.5
[M]+ 574.08725 241.4
[M]- 574.08835 241.4
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.