CID 388387

Nsc683274

Structural Information

Molecular Formula
C19H14N2O9S3
SMILES
C1=CC=C2C(=C1)C(=CC=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C19H14N2O9S3/c22-31(23,24)12-7-11-8-13(32(25,26)27)10-18(33(28,29)30)19(11)17(9-12)21-16-5-6-20-15-4-2-1-3-14(15)16/h1-10H,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKey
RQDHZQHVOYZQJK-UHFFFAOYSA-N
Compound name
8-(quinolin-4-ylamino)naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.98615 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.99343 209.5
[M+Na]+ 532.97537 216.2
[M-H]- 508.97887 210.4
[M+NH4]+ 528.01997 213.2
[M+K]+ 548.94931 209.4
[M+H-H2O]+ 492.98341 202.8
[M+HCOO]- 554.98435 210.2
[M+CH3COO]- 569.00000 229.5
[M+Na-2H]- 530.96082 223.1
[M]+ 509.98560 214.3
[M]- 509.98670 214.3
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.