CID 117126

Dtxsid6072340

Structural Information

Molecular Formula
C18H14N5O4S
SMILES
CC(=O)NC1=CC=C(C=C1)N=NC2=C3C=C(C=CC3=C(C=C2)[N+]#N)S(=O)(=O)O
InChI
InChI=1S/C18H13N5O4S/c1-11(24)20-12-2-4-13(5-3-12)22-23-18-9-8-17(21-19)15-7-6-14(10-16(15)18)28(25,26)27/h2-10H,1H3,(H-,20,23,24,25,26,27)/p+1
InChIKey
UOKRWMRRPGCGGY-UHFFFAOYSA-O
Compound name
4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalene-1-diazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.07666 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08394 204.7
[M+Na]+ 419.06588 213.4
[M-H]- 395.06938 213.0
[M+NH4]+ 414.11048 214.8
[M+K]+ 435.03982 203.8
[M+H-H2O]+ 379.07392 191.3
[M+HCOO]- 441.07486 222.5
[M+CH3COO]- 455.09051 231.9
[M+Na-2H]- 417.05133 211.8
[M]+ 396.07611 201.9
[M]- 396.07721 201.9
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.