CID 510300

Schembl7484217

Structural Information

Molecular Formula
C14H13IN6OS
SMILES
C1=CC(=CC=C1C(=O)NC2=NN=C(S2)NCCC3=CN=CN3)I
InChI
InChI=1S/C14H13IN6OS/c15-10-3-1-9(2-4-10)12(22)19-14-21-20-13(23-14)17-6-5-11-7-16-8-18-11/h1-4,7-8H,5-6H2,(H,16,18)(H,17,20)(H,19,21,22)
InChIKey
OHJLXEJQWHJYMR-UHFFFAOYSA-N
Compound name
N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

439.99164 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.99892 179.1
[M+Na]+ 462.98086 181.1
[M-H]- 438.98436 177.2
[M+NH4]+ 458.02546 186.0
[M+K]+ 478.95480 180.8
[M+H-H2O]+ 422.98890 166.3
[M+HCOO]- 484.98984 192.9
[M+CH3COO]- 499.00549 185.1
[M+Na-2H]- 460.96631 169.5
[M]+ 439.99109 178.3
[M]- 439.99219 178.3
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

No patent data available for this compound.