CID 136075993

71873-53-5

Structural Information

Molecular Formula
C19H16N4O9S
SMILES
CCOC(=O)NC1=CC=CC2=C1C(=C(C=C2)O)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O
InChI
InChI=1S/C19H16N4O9S/c1-2-32-19(26)20-12-5-3-4-10-6-7-14(24)17(16(10)12)22-21-13-8-11(23(27)28)9-15(18(13)25)33(29,30)31/h3-9,24-25H,2H2,1H3,(H,20,26)(H,29,30,31)
InChIKey
BDTNXYIUFBUUSN-UHFFFAOYSA-N
Compound name
3-[[8-(ethoxycarbonylamino)-2-hydroxynaphthalen-1-yl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

476.0638 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.07108 197.9
[M+Na]+ 499.05302 201.1
[M-H]- 475.05652 203.8
[M+NH4]+ 494.09762 203.4
[M+K]+ 515.02696 194.8
[M+H-H2O]+ 459.06106 192.6
[M+HCOO]- 521.06200 215.8
[M+CH3COO]- 535.07765 231.5
[M+Na-2H]- 497.03847 206.9
[M]+ 476.06325 201.0
[M]- 476.06435 201.0
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.