CID 3035746

Iodophenpropit

Structural Information

Molecular Formula
C15H19IN4S
SMILES
C1=CC(=CC=C1CCN=C(N)SCCCC2=CN=CN2)I
InChI
InChI=1S/C15H19IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20)
InChIKey
UBHYDQAARZKHEZ-UHFFFAOYSA-N
Compound name
3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

29
References

2215
Patents

414.0375 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.04478 183.2
[M+Na]+ 437.02672 182.1
[M-H]- 413.03022 179.4
[M+NH4]+ 432.07132 192.2
[M+K]+ 453.00066 182.0
[M+H-H2O]+ 397.03476 170.5
[M+HCOO]- 459.03570 195.8
[M+CH3COO]- 473.05135 212.7
[M+Na-2H]- 435.01217 171.3
[M]+ 414.03695 180.6
[M]- 414.03805 180.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe