CID 509805

Schembl7479033

Structural Information

Molecular Formula
C17H16IN5OS
SMILES
C1=CC=C(C=C1)NCCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)I
InChI
InChI=1S/C17H16IN5OS/c18-13-8-6-12(7-9-13)15(24)21-17-23-22-16(25-17)20-11-10-19-14-4-2-1-3-5-14/h1-9,19H,10-11H2,(H,20,22)(H,21,23,24)
InChIKey
JDAYHRLOTNPJFE-UHFFFAOYSA-N
Compound name
N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

465.01202 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.01930 192.6
[M+Na]+ 488.00124 191.5
[M-H]- 464.00474 192.5
[M+NH4]+ 483.04584 199.0
[M+K]+ 503.97518 191.2
[M+H-H2O]+ 448.00928 178.8
[M+HCOO]- 510.01022 207.5
[M+CH3COO]- 524.02587 197.5
[M+Na-2H]- 485.98669 183.8
[M]+ 465.01147 190.2
[M]- 465.01257 190.2
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