CID 103465

Benzenediazonium, 4-(6-methyl-7-sulfo-2-benzothiazolyl)-, inner salt

Structural Information

Molecular Formula
C14H10N3O3S2
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)[N+]#N)S(=O)(=O)O
InChI
InChI=1S/C14H9N3O3S2/c1-8-2-7-11-12(13(8)22(18,19)20)21-14(16-11)9-3-5-10(17-15)6-4-9/h2-7H,1H3/p+1
InChIKey
LRPAEBZEYIROFM-UHFFFAOYSA-O
Compound name
4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)benzenediazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.01636 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.02364 190.1
[M+Na]+ 355.00558 203.8
[M-H]- 331.00908 196.8
[M+NH4]+ 350.05018 204.2
[M+K]+ 370.97952 192.4
[M+H-H2O]+ 315.01362 179.5
[M+HCOO]- 377.01456 200.9
[M+CH3COO]- 391.03021 209.1
[M+Na-2H]- 352.99103 194.6
[M]+ 332.01581 189.3
[M]- 332.01691 189.3
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.