CID 56981

95896-15-4

Structural Information

Molecular Formula
C9H13N3O6S2
SMILES
CC(C)C1=NN=C(S1)NC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C9H13N3O6S2/c1-4(2)7-11-12-9(19-7)10-6(13)3-5(8(14)15)20(16,17)18/h4-5H,3H2,1-2H3,(H,14,15)(H,10,12,13)(H,16,17,18)
InChIKey
IAYCSGBVFDADMU-UHFFFAOYSA-N
Compound name
4-oxo-4-[(5-propan-2-yl-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 168.2
[M+Na]+ 346.01379 173.4
[M-H]- 322.01729 166.3
[M+NH4]+ 341.05839 179.7
[M+K]+ 361.98773 170.6
[M+H-H2O]+ 306.02183 162.1
[M+HCOO]- 368.02277 174.3
[M+CH3COO]- 382.03842 198.9
[M+Na-2H]- 343.99924 166.4
[M]+ 323.02402 171.2
[M]- 323.02512 171.2
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.