CID 6478821

Schembl7488693

Structural Information

Molecular Formula
C18H22N4O3S
SMILES
CC(C)(C)OC(=O)CCNC1=NN=C(S1)NC(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C18H22N4O3S/c1-18(2,3)25-15(24)11-12-19-16-21-22-17(26-16)20-14(23)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,19,21)(H,20,22,23)/b10-9+
InChIKey
ILLSEHCTUMJBJM-MDZDMXLPSA-N
Compound name
tert-butyl 3-[[5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

374.14127 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14855 190.6
[M+Na]+ 397.13049 195.2
[M-H]- 373.13399 194.5
[M+NH4]+ 392.17509 201.5
[M+K]+ 413.10443 190.9
[M+H-H2O]+ 357.13853 181.6
[M+HCOO]- 419.13947 206.4
[M+CH3COO]- 433.15512 217.0
[M+Na-2H]- 395.11594 191.0
[M]+ 374.14072 194.1
[M]- 374.14182 194.1
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

patents stripe