CID 3054701

2,1,3-benzothiadiazole-4-methanethiol dihydrogen phosphate (ester), disodium salt

Structural Information

Molecular Formula
C7H7N2O3PS2
SMILES
C1=CC2=NSN=C2C(=C1)CSP(=O)(O)O
InChI
InChI=1S/C7H7N2O3PS2/c10-13(11,12)14-4-5-2-1-3-6-7(5)9-15-8-6/h1-3H,4H2,(H2,10,11,12)
InChIKey
IQOCWQQFPOLRQO-UHFFFAOYSA-N
Compound name
2,1,3-benzothiadiazol-4-ylmethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.96356 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.97084 146.7
[M+Na]+ 284.95278 157.1
[M-H]- 260.95628 145.7
[M+NH4]+ 279.99738 163.7
[M+K]+ 300.92672 152.7
[M+H-H2O]+ 244.96082 139.1
[M+HCOO]- 306.96176 163.0
[M+CH3COO]- 320.97741 185.1
[M+Na-2H]- 282.93823 148.4
[M]+ 261.96301 151.2
[M]- 261.96411 151.2
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

No patent data available for this compound.