CID 509337

Schembl7479731

Structural Information

Molecular Formula
C19H19IN4OS
SMILES
C1=CC=C(C=C1)CCCCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)I
InChI
InChI=1S/C19H19IN4OS/c20-16-11-9-15(10-12-16)17(25)22-19-24-23-18(26-19)21-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,21,23)(H,22,24,25)
InChIKey
LDAVLYSOBVSYRA-UHFFFAOYSA-N
Compound name
4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

478.03244 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.03972 197.0
[M+Na]+ 501.02166 195.9
[M-H]- 477.02516 196.5
[M+NH4]+ 496.06626 203.2
[M+K]+ 516.99560 195.2
[M+H-H2O]+ 461.02970 183.2
[M+HCOO]- 523.03064 210.4
[M+CH3COO]- 537.04629 201.6
[M+Na-2H]- 499.00711 186.4
[M]+ 478.03189 195.8
[M]- 478.03299 195.8
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