CID 6478936

Schembl7485286

Structural Information

Molecular Formula
C19H25ClN6OS
SMILES
CN1CCN(CC1)CCCNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C19H25ClN6OS/c1-25-11-13-26(14-12-25)10-4-9-21-18-23-24-19(28-18)22-17(27)8-7-15-5-2-3-6-16(15)20/h2-3,5-8H,4,9-14H2,1H3,(H,21,23)(H,22,24,27)/b8-7+
InChIKey
HQFDWXSOMOGVOL-BQYQJAHWSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-[3-(4-methylpiperazin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

420.1499 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.15718 197.8
[M+Na]+ 443.13912 202.8
[M-H]- 419.14262 201.5
[M+NH4]+ 438.18372 205.0
[M+K]+ 459.11306 195.0
[M+H-H2O]+ 403.14716 187.0
[M+HCOO]- 465.14810 205.3
[M+CH3COO]- 479.16375 204.4
[M+Na-2H]- 441.12457 195.5
[M]+ 420.14935 198.1
[M]- 420.15045 198.1
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