CID 135422049

Amacid chrome green s

Structural Information

Molecular Formula
C16H9ClN6O6S
SMILES
C1=CC2=C(C=C(C3=C2C(=C1)NN=N3)N=NC4=C(C(=CC(=C4)[N+](=O)[O-])Cl)O)S(=O)(=O)O
InChI
InChI=1S/C16H9ClN6O6S/c17-9-4-7(23(25)26)5-12(16(9)24)19-18-11-6-13(30(27,28)29)8-2-1-3-10-14(8)15(11)21-22-20-10/h1-6,24H,(H,20,21)(H,27,28,29)
InChIKey
DCOVSEQSTYJJGF-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-2,3,4-triazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene-8-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.99927 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.00655 188.2
[M+Na]+ 470.98849 202.2
[M+NH4]+ 466.03309 192.9
[M+K]+ 486.96243 198.2
[M-H]- 446.99199 191.2
[M+Na-2H]- 468.97394 194.0
[M]+ 447.99872 191.4
[M]- 447.99982 191.4
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.