CID 11306321

63661-82-5

Structural Information

Molecular Formula
C16H13N3O9S3
SMILES
C1=CC(=CC=C1N)N=NC2=CC3=C(C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)C(=C2)S(=O)(=O)O
InChI
InChI=1S/C16H13N3O9S3/c17-9-1-3-10(4-2-9)18-19-11-5-13-14(15(6-11)30(23,24)25)7-12(29(20,21)22)8-16(13)31(26,27)28/h1-8H,17H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKey
XZDOEWBFAWRCLD-UHFFFAOYSA-N
Compound name
7-[(4-aminophenyl)diazenyl]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

486.98138 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.98866 204.5
[M+Na]+ 509.97060 209.5
[M-H]- 485.97410 207.0
[M+NH4]+ 505.01520 209.5
[M+K]+ 525.94454 203.0
[M+H-H2O]+ 469.97864 196.5
[M+HCOO]- 531.97958 209.6
[M+CH3COO]- 545.99523 233.0
[M+Na-2H]- 507.95605 216.1
[M]+ 486.98083 207.3
[M]- 486.98193 207.3
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

patents stripe