CID 388385

Nsc683273

Structural Information

Molecular Formula
C12H12N2O10S3
SMILES
C1=CC(=C2C=C(C=C(C2=C1NC(=O)CN)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C12H12N2O10S3/c13-5-11(15)14-8-1-2-9(26(19,20)21)7-3-6(25(16,17)18)4-10(12(7)8)27(22,23)24/h1-4H,5,13H2,(H,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)
InChIKey
XUIJAFKFOSHHEL-UHFFFAOYSA-N
Compound name
8-[(2-aminoacetyl)amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

439.9654 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.97268 189.1
[M+Na]+ 462.95462 192.5
[M-H]- 438.95812 185.7
[M+NH4]+ 457.99922 194.7
[M+K]+ 478.92856 186.4
[M+H-H2O]+ 422.96266 182.8
[M+HCOO]- 484.96360 189.3
[M+CH3COO]- 498.97925 218.2
[M+Na-2H]- 460.94007 198.3
[M]+ 439.96485 190.7
[M]- 439.96595 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.