CID 459015

7-[(4-nitrobenzoyl)amino]naphthalene-1,3-disulfonic acid

Structural Information

Molecular Formula
C17H12N2O9S2
SMILES
C1=CC(=CC=C1C(=O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H12N2O9S2/c20-17(10-2-5-13(6-3-10)19(21)22)18-12-4-1-11-7-14(29(23,24)25)9-16(15(11)8-12)30(26,27)28/h1-9H,(H,18,20)(H,23,24,25)(H,26,27,28)
InChIKey
UVFHRIPETMVFPP-UHFFFAOYSA-N
Compound name
7-[(4-nitrobenzoyl)amino]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.9984 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.00568 191.6
[M+Na]+ 474.98762 195.1
[M-H]- 450.99112 195.3
[M+NH4]+ 470.03222 197.6
[M+K]+ 490.96156 186.2
[M+H-H2O]+ 434.99566 188.1
[M+HCOO]- 496.99660 200.4
[M+CH3COO]- 511.01225 215.0
[M+Na-2H]- 472.97307 202.3
[M]+ 451.99785 192.3
[M]- 451.99895 192.3
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.