CID 6478878

Schembl7485096

Structural Information

Molecular Formula
C14H13ClN4OS
SMILES
C1CC1NC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C14H13ClN4OS/c15-11-4-2-1-3-9(11)5-8-12(20)17-14-19-18-13(21-14)16-10-6-7-10/h1-5,8,10H,6-7H2,(H,16,18)(H,17,19,20)/b8-5+
InChIKey
FURVRROGTFFXDO-VMPITWQZSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

320.04987 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.05715 165.7
[M+Na]+ 343.03909 175.1
[M-H]- 319.04259 173.4
[M+NH4]+ 338.08369 175.3
[M+K]+ 359.01303 167.4
[M+H-H2O]+ 303.04713 157.9
[M+HCOO]- 365.04807 181.1
[M+CH3COO]- 379.06372 176.3
[M+Na-2H]- 341.02454 167.2
[M]+ 320.04932 170.3
[M]- 320.05042 170.3
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