CID 170644

42372-37-2

Structural Information

Molecular Formula
C13H11Br2N2O4S
SMILES
C1=CC2=C(C=CC(=C2O)[N+]#N)C(=C1)S(=O)(=O)OCC(CBr)Br
InChI
InChI=1S/C13H10Br2N2O4S/c14-6-8(15)7-21-22(19,20)12-3-1-2-10-9(12)4-5-11(17-16)13(10)18/h1-5,8H,6-7H2/p+1
InChIKey
QPDJAIAXLQDVMI-UHFFFAOYSA-O
Compound name
5-(2,3-dibromopropoxysulfonyl)-1-hydroxynaphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

448.8806 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.88788 162.0
[M+Na]+ 471.86982 173.9
[M-H]- 447.87332 166.7
[M+NH4]+ 466.91442 175.3
[M+K]+ 487.84376 154.1
[M+H-H2O]+ 431.87786 164.4
[M+HCOO]- 493.87880 173.8
[M+CH3COO]- 507.89445 224.8
[M+Na-2H]- 469.85527 169.5
[M]+ 448.88005 191.4
[M]- 448.88115 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.