CID 509806

Schembl7481669

Structural Information

Molecular Formula
C18H18N4O6S
SMILES
CC(C)(C)OC(=O)CCNC1=NN=C(S1)NC(=O)C2=CC3=C(C=C2)C(=O)OC3=O
InChI
InChI=1S/C18H18N4O6S/c1-18(2,3)28-12(23)6-7-19-16-21-22-17(29-16)20-13(24)9-4-5-10-11(8-9)15(26)27-14(10)25/h4-5,8H,6-7H2,1-3H3,(H,19,21)(H,20,22,24)
InChIKey
FVLNHFUDWVVPNI-UHFFFAOYSA-N
Compound name
tert-butyl 3-[[5-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

418.0947 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.10198 197.2
[M+Na]+ 441.08392 203.8
[M-H]- 417.08742 203.9
[M+NH4]+ 436.12852 208.0
[M+K]+ 457.05786 202.6
[M+H-H2O]+ 401.09196 190.8
[M+HCOO]- 463.09290 212.1
[M+CH3COO]- 477.10855 225.9
[M+Na-2H]- 439.06937 197.4
[M]+ 418.09415 204.7
[M]- 418.09525 204.7
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