CID 3054693

71605-61-3

Structural Information

Molecular Formula
C9H12N3O3PS2
SMILES
C1=CC2=NSN=C2C(=C1)CNCC(P(=O)(O)O)S
InChI
InChI=1S/C9H12N3O3PS2/c13-16(14,15)8(17)5-10-4-6-2-1-3-7-9(6)12-18-11-7/h1-3,8,10,17H,4-5H2,(H2,13,14,15)
InChIKey
CBDACQRAEXXUCR-UHFFFAOYSA-N
Compound name
[2-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-sulfanylethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.00577 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.01305 157.3
[M+Na]+ 327.99499 165.3
[M-H]- 303.99849 155.8
[M+NH4]+ 323.03959 172.0
[M+K]+ 343.96893 160.9
[M+H-H2O]+ 288.00303 149.1
[M+HCOO]- 350.00397 172.7
[M+CH3COO]- 364.01962 196.7
[M+Na-2H]- 325.98044 158.6
[M]+ 305.00522 161.1
[M]- 305.00632 161.1
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.