CID 44147716

129836-16-4

Structural Information

Molecular Formula
C14H10N3O6S3
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)[N+]#N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C14H9N3O6S3/c1-7-2-4-10-12(13(7)26(21,22)23)24-14(16-10)8-3-5-9(17-15)11(6-8)25(18,19)20/h2-6H,1H3,(H-,18,19,20,21,22,23)/p+1
InChIKey
WDZVIIPOEAYNIW-UHFFFAOYSA-O
Compound name
4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfobenzenediazonium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

411.97318 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.98046 214.3
[M+Na]+ 434.96240 226.1
[M-H]- 410.96590 219.0
[M+NH4]+ 430.00700 224.0
[M+K]+ 450.93634 215.1
[M+H-H2O]+ 394.97044 204.5
[M+HCOO]- 456.97138 217.6
[M+CH3COO]- 470.98703 217.1
[M+Na-2H]- 432.94785 219.9
[M]+ 411.97263 213.0
[M]- 411.97373 213.0
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.