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
1
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 173.5
[M+Na]+ 434.96240 184.6
[M+NH4]+ 430.00700 176.5
[M+K]+ 450.93634 176.6
[M-H]- 410.96590 169.0
[M+Na-2H]- 432.94785 177.0
[M]+ 411.97263 174.4
[M]- 411.97373 174.4
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.