CID 6478879

Schembl7485660

Structural Information

Molecular Formula
C21H21ClN4OS
SMILES
C1=CC=C(C=C1)CCCCNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C21H21ClN4OS/c22-18-12-5-4-11-17(18)13-14-19(27)24-21-26-25-20(28-21)23-15-7-6-10-16-8-2-1-3-9-16/h1-5,8-9,11-14H,6-7,10,15H2,(H,23,25)(H,24,26,27)/b14-13+
InChIKey
JGYMSTURSIVNBC-BUHFOSPRSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

412.11246 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.11974 196.9
[M+Na]+ 435.10168 203.3
[M-H]- 411.10518 203.6
[M+NH4]+ 430.14628 207.0
[M+K]+ 451.07562 194.5
[M+H-H2O]+ 395.10972 187.0
[M+HCOO]- 457.11066 210.5
[M+CH3COO]- 471.12631 205.3
[M+Na-2H]- 433.08713 196.9
[M]+ 412.11191 200.7
[M]- 412.11301 200.7
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

No patent data available for this compound.