CID 3010327

7-benzamidonaphthalene-1,3-disulfonic acid

Structural Information

Molecular Formula
C17H13NO7S2
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H13NO7S2/c19-17(11-4-2-1-3-5-11)18-13-7-6-12-8-14(26(20,21)22)10-16(15(12)9-13)27(23,24)25/h1-10H,(H,18,19)(H,20,21,22)(H,23,24,25)
InChIKey
COKIPWKRXGZENR-UHFFFAOYSA-N
Compound name
7-benzamidonaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.01334 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.02062 187.3
[M+Na]+ 430.00256 194.0
[M-H]- 406.00606 191.4
[M+NH4]+ 425.04716 196.9
[M+K]+ 445.97650 188.5
[M+H-H2O]+ 390.01060 180.5
[M+HCOO]- 452.01154 195.8
[M+CH3COO]- 466.02719 213.5
[M+Na-2H]- 427.98801 194.2
[M]+ 407.01279 190.7
[M]- 407.01389 190.7
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

No patent data available for this compound.