CID 510244

Schembl7479895

Structural Information

Molecular Formula
C14H11IN4OS2
SMILES
C1=CSC(=C1)CNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)I
InChI
InChI=1S/C14H11IN4OS2/c15-10-5-3-9(4-6-10)12(20)17-14-19-18-13(22-14)16-8-11-2-1-7-21-11/h1-7H,8H2,(H,16,18)(H,17,19,20)
InChIKey
DPKRDSZEWQLSSZ-UHFFFAOYSA-N
Compound name
4-iodo-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

441.9419 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.94918 182.6
[M+Na]+ 464.93112 185.8
[M-H]- 440.93462 184.0
[M+NH4]+ 459.97572 193.2
[M+K]+ 480.90506 185.4
[M+H-H2O]+ 424.93916 171.6
[M+HCOO]- 486.94010 195.0
[M+CH3COO]- 500.95575 189.7
[M+Na-2H]- 462.91657 171.6
[M]+ 441.94135 183.6
[M]- 441.94245 183.6
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