CID 510249

Schembl7480198

Structural Information

Molecular Formula
C15H13IN4OS2
SMILES
C1=CSC(=C1)CCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)I
InChI
InChI=1S/C15H13IN4OS2/c16-11-5-3-10(4-6-11)13(21)18-15-20-19-14(23-15)17-8-7-12-2-1-9-22-12/h1-6,9H,7-8H2,(H,17,19)(H,18,20,21)
InChIKey
IUUZQRODLPNCJI-UHFFFAOYSA-N
Compound name
4-iodo-N-[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

455.95755 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.96483 186.9
[M+Na]+ 478.94677 189.6
[M-H]- 454.95027 188.1
[M+NH4]+ 473.99137 196.9
[M+K]+ 494.92071 188.9
[M+H-H2O]+ 438.95481 175.6
[M+HCOO]- 500.95575 199.0
[M+CH3COO]- 514.97140 193.5
[M+Na-2H]- 476.93222 175.4
[M]+ 455.95700 188.1
[M]- 455.95810 188.1
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