CID 112228

Tetrahydro-n,n-bis(phosphonomethyl)-3-thiophenamine 1,1-dioxide

Structural Information

Molecular Formula
C6H15NO8P2S
SMILES
C1CS(=O)(=O)CC1N(CP(=O)(O)O)CP(=O)(O)O
InChI
InChI=1S/C6H15NO8P2S/c8-16(9,10)4-7(5-17(11,12)13)6-1-2-18(14,15)3-6/h6H,1-5H2,(H2,8,9,10)(H2,11,12,13)
InChIKey
BQIVITALMXDPBY-UHFFFAOYSA-N
Compound name
[(1,1-dioxothiolan-3-yl)-(phosphonomethyl)amino]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

322.99936 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.00664 156.7
[M+Na]+ 345.98858 160.6
[M-H]- 321.99208 153.4
[M+NH4]+ 341.03318 172.6
[M+K]+ 361.96252 160.7
[M+H-H2O]+ 305.99662 148.8
[M+HCOO]- 367.99756 180.0
[M+CH3COO]- 382.01321 195.0
[M+Na-2H]- 343.97403 158.8
[M]+ 322.99881 158.7
[M]- 322.99991 158.7
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