CID 487968

Phenyl-[4-(2-pyridylsulfamoyl)anilino]methanesulfonic acid

Structural Information

Molecular Formula
C18H17N3O5S2
SMILES
C1=CC=C(C=C1)C(NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=N3)S(=O)(=O)O
InChI
InChI=1S/C18H17N3O5S2/c22-27(23,21-17-8-4-5-13-19-17)16-11-9-15(10-12-16)20-18(28(24,25)26)14-6-2-1-3-7-14/h1-13,18,20H,(H,19,21)(H,24,25,26)
InChIKey
ZKVAVXZWFSJLDK-UHFFFAOYSA-N
Compound name
phenyl-[4-(pyridin-2-ylsulfamoyl)anilino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.06097 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.06825 192.0
[M+Na]+ 442.05019 197.1
[M-H]- 418.05369 197.9
[M+NH4]+ 437.09479 198.8
[M+K]+ 458.02413 190.4
[M+H-H2O]+ 402.05823 183.0
[M+HCOO]- 464.05917 202.6
[M+CH3COO]- 478.07482 218.9
[M+Na-2H]- 440.03564 199.1
[M]+ 419.06042 192.6
[M]- 419.06152 192.6
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

No patent data available for this compound.