CID 6478830

Schembl7485979

Structural Information

Molecular Formula
C21H19N5OS
SMILES
C1=CC=C(C=C1)/C=C/C(=O)NC2=NN=C(S2)NCCC3=CNC4=CC=CC=C43
InChI
InChI=1S/C21H19N5OS/c27-19(11-10-15-6-2-1-3-7-15)24-21-26-25-20(28-21)22-13-12-16-14-23-18-9-5-4-8-17(16)18/h1-11,14,23H,12-13H2,(H,22,25)(H,24,26,27)/b11-10+
InChIKey
QODZUZGVACIQPE-ZHACJKMWSA-N
Compound name
(E)-N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

389.13104 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.13832 187.8
[M+Na]+ 412.12026 195.7
[M-H]- 388.12376 194.4
[M+NH4]+ 407.16486 199.1
[M+K]+ 428.09420 187.6
[M+H-H2O]+ 372.12830 178.7
[M+HCOO]- 434.12924 205.8
[M+CH3COO]- 448.14489 197.1
[M+Na-2H]- 410.10571 189.6
[M]+ 389.13049 189.9
[M]- 389.13159 189.9
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