CID 112810

62134-44-5

Structural Information

Molecular Formula
C16H13ClN4O4S
SMILES
C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)O)N=NC3=C(C=C(C=C3)N)Cl)N
InChI
InChI=1S/C16H13ClN4O4S/c17-11-6-9(18)2-4-13(11)20-21-16-12(19)3-1-8-5-10(26(23,24)25)7-14(22)15(8)16/h1-7,22H,18-19H2,(H,23,24,25)
InChIKey
VQMHQKOMAFYCNR-UHFFFAOYSA-N
Compound name
6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.0346 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.04188 185.3
[M+Na]+ 415.02382 195.2
[M-H]- 391.02732 193.0
[M+NH4]+ 410.06842 197.7
[M+K]+ 430.99776 189.1
[M+H-H2O]+ 375.03186 178.5
[M+HCOO]- 437.03280 201.3
[M+CH3COO]- 451.04845 226.5
[M+Na-2H]- 413.00927 190.5
[M]+ 392.03405 189.2
[M]- 392.03515 189.2
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.