CID 6478891

Schembl7482930

Structural Information

Molecular Formula
C19H17ClN4OS
SMILES
C1=CC=C(C=C1)CCNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C19H17ClN4OS/c20-16-9-5-4-8-15(16)10-11-17(25)22-19-24-23-18(26-19)21-13-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,21,23)(H,22,24,25)/b11-10+
InChIKey
WXIQUEAZJXTYMI-ZHACJKMWSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

384.08115 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.08843 188.6
[M+Na]+ 407.07037 196.0
[M-H]- 383.07387 195.8
[M+NH4]+ 402.11497 199.9
[M+K]+ 423.04431 187.6
[M+H-H2O]+ 367.07841 179.1
[M+HCOO]- 429.07935 202.9
[M+CH3COO]- 443.09500 197.9
[M+Na-2H]- 405.05582 189.5
[M]+ 384.08060 191.8
[M]- 384.08170 191.8
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