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

7
Patents

412.11246 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.119736 196.9
[M+Na]+ 435.101678 203.3
[M-H]- 411.105184 203.6
[M+NH4]+ 430.146283 207.0
[M+K]+ 451.075618 194.5
[M+H-H2O]+ 395.109720 187.0
[M+HCOO]- 457.110661 210.5
[M+CH3COO]- 471.126311 205.3
[M+Na-2H]- 433.087126 196.9
[M]+ 412.11191142 200.7
[M]- 412.11300858 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

patents stripe