CID 6478906

Schembl7488080

Structural Information

Molecular Formula
C15H15ClN4OS
SMILES
C1CC(C1)NC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C15H15ClN4OS/c16-12-7-2-1-4-10(12)8-9-13(21)18-15-20-19-14(22-15)17-11-5-3-6-11/h1-2,4,7-9,11H,3,5-6H2,(H,17,19)(H,18,20,21)/b9-8+
InChIKey
IUEFNMJBQCDDRD-CMDGGOBGSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

334.06552 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07280 170.3
[M+Na]+ 357.05474 175.2
[M-H]- 333.05824 176.5
[M+NH4]+ 352.09934 177.1
[M+K]+ 373.02868 172.0
[M+H-H2O]+ 317.06278 155.3
[M+HCOO]- 379.06372 182.5
[M+CH3COO]- 393.07937 210.4
[M+Na-2H]- 355.04019 170.0
[M]+ 334.06497 179.8
[M]- 334.06607 179.8
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