CID 56979

95896-14-3

Structural Information

Molecular Formula
C9H13N3O6S2
SMILES
CCCC1=NN=C(S1)NC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C9H13N3O6S2/c1-2-3-7-11-12-9(19-7)10-6(13)4-5(8(14)15)20(16,17)18/h5H,2-4H2,1H3,(H,14,15)(H,10,12,13)(H,16,17,18)
InChIKey
XCFPOYSRRYWSRL-UHFFFAOYSA-N
Compound name
4-oxo-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.02457 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.03185 168.6
[M+Na]+ 346.01379 174.1
[M-H]- 322.01729 166.6
[M+NH4]+ 341.05839 180.1
[M+K]+ 361.98773 170.7
[M+H-H2O]+ 306.02183 162.3
[M+HCOO]- 368.02277 175.7
[M+CH3COO]- 382.03842 198.0
[M+Na-2H]- 343.99924 167.5
[M]+ 323.02402 172.1
[M]- 323.02512 172.1
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.