CID 81508

3,5-diamino-4-chlorobenzenesulfonic acid

Structural Information

Molecular Formula
C6H7ClN2O3S
SMILES
C1=C(C=C(C(=C1N)Cl)N)S(=O)(=O)O
InChI
InChI=1S/C6H7ClN2O3S/c7-6-4(8)1-3(2-5(6)9)13(10,11)12/h1-2H,8-9H2,(H,10,11,12)
InChIKey
PIJNMVNHBRSTEJ-UHFFFAOYSA-N
Compound name
3,5-diamino-4-chlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

221.98659 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.993866 140.9
[M+Na]+ 244.975808 151.2
[M-H]- 220.979314 143.5
[M+NH4]+ 240.020413 159.2
[M+K]+ 260.949748 146.0
[M+H-H2O]+ 204.983850 136.9
[M+HCOO]- 266.984791 155.0
[M+CH3COO]- 281.000441 184.7
[M+Na-2H]- 242.961256 143.9
[M]+ 221.98604142 141.7
[M]- 221.98713858 141.7
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