CID 56987

95896-19-8

Structural Information

Molecular Formula
C11H17N3O6S2
SMILES
CCCCC1=NN=C(S1)NC(=O)CC(C(=O)OC)S(=O)(=O)O
InChI
InChI=1S/C11H17N3O6S2/c1-3-4-5-9-13-14-11(21-9)12-8(15)6-7(10(16)20-2)22(17,18)19/h7H,3-6H2,1-2H3,(H,12,14,15)(H,17,18,19)
InChIKey
PRBZAACOUFFMML-UHFFFAOYSA-N
Compound name
4-[(5-butyl-1,3,4-thiadiazol-2-yl)amino]-1-methoxy-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.05588 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.06316 177.2
[M+Na]+ 374.04510 182.4
[M-H]- 350.04860 176.4
[M+NH4]+ 369.08970 188.5
[M+K]+ 390.01904 179.4
[M+H-H2O]+ 334.05314 170.4
[M+HCOO]- 396.05408 185.2
[M+CH3COO]- 410.06973 205.3
[M+Na-2H]- 372.03055 175.7
[M]+ 351.05533 183.2
[M]- 351.05643 183.2
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.