CID 6478885

Schembl7484285

Structural Information

Molecular Formula
C17H20ClN5OS
SMILES
C1CCN(C1)CCNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C17H20ClN5OS/c18-14-6-2-1-5-13(14)7-8-15(24)20-17-22-21-16(25-17)19-9-12-23-10-3-4-11-23/h1-2,5-8H,3-4,9-12H2,(H,19,21)(H,20,22,24)/b8-7+
InChIKey
LHKCOYCZAOLZAQ-BQYQJAHWSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

377.1077 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.11498 187.6
[M+Na]+ 400.09692 193.7
[M-H]- 376.10042 193.6
[M+NH4]+ 395.14152 199.8
[M+K]+ 416.07086 187.1
[M+H-H2O]+ 360.10496 178.1
[M+HCOO]- 422.10590 199.5
[M+CH3COO]- 436.12155 196.3
[M+Na-2H]- 398.08237 184.9
[M]+ 377.10715 188.8
[M]- 377.10825 188.8
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