CID 136170979

2,7-naphthalenedisulfonic acid, 4-amino-6-((5-chloro-2-hydroxyphenyl)azo)-5-hydroxy-, disodium salt

Structural Information

Molecular Formula
C16H12ClN3O8S2
SMILES
C1=CC(=C(C=C1Cl)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N)O)O
InChI
InChI=1S/C16H12ClN3O8S2/c17-8-1-2-12(21)11(5-8)19-20-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-10(18)14(7)16(15)22/h1-6,21-22H,18H2,(H,23,24,25)(H,26,27,28)
InChIKey
SXMGBPZGVOPRDN-UHFFFAOYSA-N
Compound name
5-amino-3-[(5-chloro-2-hydroxyphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

472.97543 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.98271 196.8
[M+Na]+ 495.96465 204.7
[M-H]- 471.96815 201.3
[M+NH4]+ 491.00925 204.3
[M+K]+ 511.93859 199.0
[M+H-H2O]+ 455.97269 190.9
[M+HCOO]- 517.97363 203.2
[M+CH3COO]- 531.98928 231.8
[M+Na-2H]- 493.95010 204.1
[M]+ 472.97488 203.1
[M]- 472.97598 203.1
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