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]+ 310.88463 173.2
[M+Na]+ 332.86657 186.6
[M-H]- 308.87007 177.5
[M+NH4]+ 327.91117 184.8
[M+K]+ 348.84051 181.8
[M+H-H2O]+ 292.87461 162.5
[M+HCOO]- 354.87555 172.7
[M+CH3COO]- 368.89120 223.5
[M+Na-2H]- 330.85202 172.0
[M]+ 309.87680 169.8
[M]- 309.87790 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.