CID 117049

2-naphthalenecarboxylic acid, 5-[[[3-(fluorosulfonyl)phenyl]sulfonyl]amino]-1-hydroxy-

Structural Information

Molecular Formula
C17H12FNO7S2
SMILES
C1=CC(=CC(=C1)S(=O)(=O)F)S(=O)(=O)NC2=CC=CC3=C2C=CC(=C3O)C(=O)O
InChI
InChI=1S/C17H12FNO7S2/c18-27(23,24)10-3-1-4-11(9-10)28(25,26)19-15-6-2-5-13-12(15)7-8-14(16(13)20)17(21)22/h1-9,19-20H,(H,21,22)
InChIKey
QWYNOJFRVSXWIF-UHFFFAOYSA-N
Compound name
5-[(3-fluorosulfonylphenyl)sulfonylamino]-1-hydroxynaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.00394 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.01122 189.1
[M+Na]+ 447.99316 196.4
[M-H]- 423.99666 192.0
[M+NH4]+ 443.03776 198.0
[M+K]+ 463.96710 190.5
[M+H-H2O]+ 408.00120 181.3
[M+HCOO]- 470.00214 196.4
[M+CH3COO]- 484.01779 218.0
[M+Na-2H]- 445.97861 195.0
[M]+ 425.00339 192.0
[M]- 425.00449 192.0
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.