CID 136274494

1078159-12-2

Structural Information

Molecular Formula
C20H18N2O10S2
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)CCOS(=O)(=O)O)N=NC2=C(C=CC3=C2C=CC(=C3)C(=O)O)O
InChI
InChI=1S/C20H18N2O10S2/c1-31-18-7-4-14(33(26,27)9-8-32-34(28,29)30)11-16(18)21-22-19-15-5-2-13(20(24)25)10-12(15)3-6-17(19)23/h2-7,10-11,23H,8-9H2,1H3,(H,24,25)(H,28,29,30)
InChIKey
KLPFQHIGWXAYRU-UHFFFAOYSA-N
Compound name
6-hydroxy-5-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

510.04028 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.04756 209.1
[M+Na]+ 533.02950 213.6
[M-H]- 509.03300 213.8
[M+NH4]+ 528.07410 214.3
[M+K]+ 549.00344 210.6
[M+H-H2O]+ 493.03754 200.4
[M+HCOO]- 555.03848 219.1
[M+CH3COO]- 569.05413 238.5
[M+Na-2H]- 531.01495 216.8
[M]+ 510.03973 218.2
[M]- 510.04083 218.2
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.