CID 104253

Einecs 258-042-2

Structural Information

Molecular Formula
C11H10Cl2N4O6S2
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)Cl)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C11H10Cl2N4O6S2/c12-9-15-10(13)17-11(16-9)14-7-1-3-8(4-2-7)24(18,19)6-5-23-25(20,21)22/h1-4H,5-6H2,(H,20,21,22)(H,14,15,16,17)
InChIKey
KARQWNJBJZMXNE-UHFFFAOYSA-N
Compound name
2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

427.9419 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.94918 183.3
[M+Na]+ 450.93112 192.6
[M-H]- 426.93462 185.4
[M+NH4]+ 445.97572 190.1
[M+K]+ 466.90506 185.9
[M+H-H2O]+ 410.93916 177.1
[M+HCOO]- 472.94010 183.2
[M+CH3COO]- 486.95575 213.9
[M+Na-2H]- 448.91657 188.7
[M]+ 427.94135 190.7
[M]- 427.94245 190.7
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

patents stripe