CID 509357

Schembl7484121

Structural Information

Molecular Formula
C20H16N6OS
SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC3=NN=C(S3)NC(=O)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C20H16N6OS/c21-11-13-5-7-14(8-6-13)18(27)24-20-26-25-19(28-20)22-10-9-15-12-23-17-4-2-1-3-16(15)17/h1-8,12,23H,9-10H2,(H,22,25)(H,24,26,27)
InChIKey
MLIIPSDXELZWDT-UHFFFAOYSA-N
Compound name
4-cyano-N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

388.11063 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11791 195.7
[M+Na]+ 411.09985 206.1
[M-H]- 387.10335 199.8
[M+NH4]+ 406.14445 205.2
[M+K]+ 427.07379 197.1
[M+H-H2O]+ 371.10789 179.5
[M+HCOO]- 433.10883 209.2
[M+CH3COO]- 447.12448 202.9
[M+Na-2H]- 409.08530 195.8
[M]+ 388.11008 192.4
[M]- 388.11118 192.4
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