CID 106270

67969-91-9

Structural Information

Molecular Formula
C13H11ClN2O4S
SMILES
C1=CC(=CC(=C1)Cl)C(=O)NC2=CC(=C(C=C2)S(=O)(=O)O)N
InChI
InChI=1S/C13H11ClN2O4S/c14-9-3-1-2-8(6-9)13(17)16-10-4-5-12(11(15)7-10)21(18,19)20/h1-7H,15H2,(H,16,17)(H,18,19,20)
InChIKey
CPEZUIIUBRWBQF-UHFFFAOYSA-N
Compound name
2-amino-4-[(3-chlorobenzoyl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

326.01282 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.02010 168.2
[M+Na]+ 349.00204 176.8
[M-H]- 325.00554 174.0
[M+NH4]+ 344.04664 182.1
[M+K]+ 364.97598 170.8
[M+H-H2O]+ 309.01008 162.3
[M+HCOO]- 371.01102 181.8
[M+CH3COO]- 385.02667 203.9
[M+Na-2H]- 346.98749 171.1
[M]+ 326.01227 170.6
[M]- 326.01337 170.6
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

patents stripe