CID 106339

68003-12-3

Structural Information

Molecular Formula
C12H8ClN4O3S
SMILES
C1=CC(=CC=C1N=NC2=C(C=CC(=C2)S(=O)(=O)O)Cl)[N+]#N
InChI
InChI=1S/C12H7ClN4O3S/c13-11-6-5-10(21(18,19)20)7-12(11)17-16-9-3-1-8(15-14)2-4-9/h1-7H/p+1
InChIKey
GWEWSVQJQDERFD-UHFFFAOYSA-O
Compound name
4-[(2-chloro-5-sulfophenyl)diazenyl]benzenediazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.00055 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.00783 181.8
[M+Na]+ 345.98977 192.9
[M-H]- 321.99327 190.5
[M+NH4]+ 341.03437 195.4
[M+K]+ 361.96371 183.3
[M+H-H2O]+ 305.99781 170.4
[M+HCOO]- 367.99875 197.8
[M+CH3COO]- 382.01440 214.1
[M+Na-2H]- 343.97522 188.6
[M]+ 323.00000 180.7
[M]- 323.00110 180.7
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.