CID 509867

Schembl7480992

Structural Information

Molecular Formula
C20H15IN4OS
SMILES
C1=CC=C2C(=C1)C=CC=C2CNC3=NN=C(S3)NC(=O)C4=CC=C(C=C4)I
InChI
InChI=1S/C20H15IN4OS/c21-16-10-8-14(9-11-16)18(26)23-20-25-24-19(27-20)22-12-15-6-3-5-13-4-1-2-7-17(13)15/h1-11H,12H2,(H,22,24)(H,23,25,26)
InChIKey
BELOTHJVDMIZNW-UHFFFAOYSA-N
Compound name
4-iodo-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

486.00113 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.00841 193.3
[M+Na]+ 508.99035 195.0
[M-H]- 484.99385 194.3
[M+NH4]+ 504.03495 200.4
[M+K]+ 524.96429 193.5
[M+H-H2O]+ 468.99839 180.0
[M+HCOO]- 530.99933 207.5
[M+CH3COO]- 545.01498 199.0
[M+Na-2H]- 506.97580 186.2
[M]+ 486.00058 193.2
[M]- 486.00168 193.2
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