CID 414969

2-amino-5-(1,3-benzothiazol-2-yl)benzenesulfonic acid

Structural Information

Molecular Formula
C13H10N2O3S2
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC(=C(C=C3)N)S(=O)(=O)O
InChI
InChI=1S/C13H10N2O3S2/c14-9-6-5-8(7-12(9)20(16,17)18)13-15-10-3-1-2-4-11(10)19-13/h1-7H,14H2,(H,16,17,18)
InChIKey
VWFAWXHODXORCP-UHFFFAOYSA-N
Compound name
2-amino-5-(1,3-benzothiazol-2-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

306.01328 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.02056 165.3
[M+Na]+ 329.00250 177.2
[M-H]- 305.00600 171.1
[M+NH4]+ 324.04710 181.7
[M+K]+ 344.97644 170.4
[M+H-H2O]+ 289.01054 159.8
[M+HCOO]- 351.01148 178.7
[M+CH3COO]- 365.02713 177.3
[M+Na-2H]- 326.98795 169.4
[M]+ 306.01273 169.2
[M]- 306.01383 169.2
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

patents stripe