CID 66546

Einecs 201-575-2

Structural Information

Molecular Formula
C17H15N3O6S2
SMILES
CC1=C(C=CC(=C1)N)N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O
InChI
InChI=1S/C17H15N3O6S2/c1-10-7-11(18)5-6-15(10)20-19-12-8-14-13(17(9-12)28(24,25)26)3-2-4-16(14)27(21,22)23/h2-9H,18H2,1H3,(H,21,22,23)(H,24,25,26)
InChIKey
XXZDPVOWJBCNQC-UHFFFAOYSA-N
Compound name
3-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

81
Patents

421.04022 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.04750 192.2
[M+Na]+ 444.02944 200.0
[M-H]- 420.03294 198.6
[M+NH4]+ 439.07404 202.2
[M+K]+ 460.00338 194.4
[M+H-H2O]+ 404.03748 184.1
[M+HCOO]- 466.03842 205.2
[M+CH3COO]- 480.05407 227.3
[M+Na-2H]- 442.01489 199.7
[M]+ 421.03967 196.4
[M]- 421.04077 196.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe