CID 94103

Einecs 261-321-1

Structural Information

Molecular Formula
C22H29Cl2N5O5S
SMILES
CCN(CC)S(=O)(=O)C1=C(C=C(C(=C1)Cl)N=NC2=C(C=C(C=C2)N(CCO)CCO)NC(=O)C)Cl
InChI
InChI=1S/C22H29Cl2N5O5S/c1-4-29(5-2)35(33,34)22-14-17(23)20(13-18(22)24)27-26-19-7-6-16(12-21(19)25-15(3)32)28(8-10-30)9-11-31/h6-7,12-14,30-31H,4-5,8-11H2,1-3H3,(H,25,32)
InChIKey
KHRQFBKQASROHI-UHFFFAOYSA-N
Compound name
N-[5-[bis(2-hydroxyethyl)amino]-2-[[2,5-dichloro-4-(diethylsulfamoyl)phenyl]diazenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

545.12665 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.13393 226.3
[M+Na]+ 568.11587 230.3
[M-H]- 544.11937 234.8
[M+NH4]+ 563.16047 233.2
[M+K]+ 584.08981 226.7
[M+H-H2O]+ 528.12391 218.3
[M+HCOO]- 590.12485 238.2
[M+CH3COO]- 604.14050 261.5
[M+Na-2H]- 566.10132 225.9
[M]+ 545.12610 237.6
[M]- 545.12720 237.6
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.