CID 509940

Schembl7486472

Structural Information

Molecular Formula
C19H16IN5OS
SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC3=NN=C(S3)NC(=O)C4=CC=C(C=C4)I
InChI
InChI=1S/C19H16IN5OS/c20-14-7-5-12(6-8-14)17(26)23-19-25-24-18(27-19)21-10-9-13-11-22-16-4-2-1-3-15(13)16/h1-8,11,22H,9-10H2,(H,21,24)(H,23,25,26)
InChIKey
NMGDTPKJUYLZEO-UHFFFAOYSA-N
Compound name
N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

489.01202 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.01930 191.1
[M+Na]+ 512.00124 193.0
[M-H]- 488.00474 190.9
[M+NH4]+ 507.04584 198.4
[M+K]+ 527.97518 191.6
[M+H-H2O]+ 472.00928 178.9
[M+HCOO]- 534.01022 204.4
[M+CH3COO]- 548.02587 196.7
[M+Na-2H]- 509.98669 181.9
[M]+ 489.01147 190.9
[M]- 489.01257 190.9
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