CID 509893

4-iodo-n-[5-(3-pyrrolidin-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide

Structural Information

Molecular Formula
C16H20IN5OS
SMILES
C1CCN(C1)CCCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)I
InChI
InChI=1S/C16H20IN5OS/c17-13-6-4-12(5-7-13)14(23)19-16-21-20-15(24-16)18-8-3-11-22-9-1-2-10-22/h4-7H,1-3,8-11H2,(H,18,20)(H,19,21,23)
InChIKey
TVSPQCHRXUQORJ-UHFFFAOYSA-N
Compound name
4-iodo-N-[5-(3-pyrrolidin-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.04333 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.05061 186.6
[M+Na]+ 480.03255 185.1
[M-H]- 456.03605 185.4
[M+NH4]+ 475.07715 194.4
[M+K]+ 496.00649 186.2
[M+H-H2O]+ 440.04059 173.5
[M+HCOO]- 502.04153 198.3
[M+CH3COO]- 516.05718 191.5
[M+Na-2H]- 478.01800 173.6
[M]+ 457.04278 183.7
[M]- 457.04388 183.7
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.