CID 56989

2-butanesulfonic acid, 1,4-dioxo-1-(methylamino)-4-((5-(1-methylethyl)-1,3,4-thiadiazol-2-yl)amino)-, monosodium salt

Structural Information

Molecular Formula
C10H16N4O5S2
SMILES
CC(C)C1=NN=C(S1)NC(=O)CC(C(=O)NC)S(=O)(=O)O
InChI
InChI=1S/C10H16N4O5S2/c1-5(2)9-13-14-10(20-9)12-7(15)4-6(8(16)11-3)21(17,18)19/h5-6H,4H2,1-3H3,(H,11,16)(H,12,14,15)(H,17,18,19)
InChIKey
QHYNOYQXJMWNFP-UHFFFAOYSA-N
Compound name
1-(methylamino)-1,4-dioxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.0562 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.06348 173.3
[M+Na]+ 359.04542 177.9
[M-H]- 335.04892 172.6
[M+NH4]+ 354.09002 184.7
[M+K]+ 375.01936 175.1
[M+H-H2O]+ 319.05346 166.4
[M+HCOO]- 381.05440 181.1
[M+CH3COO]- 395.07005 206.4
[M+Na-2H]- 357.03087 171.9
[M]+ 336.05565 176.1
[M]- 336.05675 176.1
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.