CID 139595125

2,3,5-trichloro-4,6-dicyanobenzenesulfonic acid

Structural Information

Molecular Formula
C8HCl3N2O3S
SMILES
C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)S(=O)(=O)O
InChI
InChI=1S/C8HCl3N2O3S/c9-5-3(1-12)6(10)7(11)8(4(5)2-13)17(14,15)16/h(H,14,15,16)
InChIKey
GRIPQCUBSJSWGP-UHFFFAOYSA-N
Compound name
2,3,5-trichloro-4,6-dicyanobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

309.87735 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.884626 173.2
[M+Na]+ 332.866568 186.6
[M-H]- 308.870074 177.5
[M+NH4]+ 327.911173 184.8
[M+K]+ 348.840508 181.8
[M+H-H2O]+ 292.874610 162.5
[M+HCOO]- 354.875551 172.7
[M+CH3COO]- 368.891201 223.5
[M+Na-2H]- 330.852016 172.0
[M]+ 309.87680142 169.8
[M]- 309.87789858 169.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.