CID 3001159

181305-36-2

Structural Information

Molecular Formula
C16H18ClN3O2S
SMILES
COC1=CC(=C(C=C1)OC)CCNC(=S)NC2=NC=C(C=C2)Cl
InChI
InChI=1S/C16H18ClN3O2S/c1-21-13-4-5-14(22-2)11(9-13)7-8-18-16(23)20-15-6-3-12(17)10-19-15/h3-6,9-10H,7-8H2,1-2H3,(H2,18,19,20,23)
InChIKey
KDNJRZZOPLBLFC-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(2,5-dimethoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

351.0808 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.08808 178.8
[M+Na]+ 374.07002 186.2
[M-H]- 350.07352 184.2
[M+NH4]+ 369.11462 191.6
[M+K]+ 390.04396 179.9
[M+H-H2O]+ 334.07806 170.7
[M+HCOO]- 396.07900 193.0
[M+CH3COO]- 410.09465 214.1
[M+Na-2H]- 372.05547 180.5
[M]+ 351.08025 184.4
[M]- 351.08135 184.4
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.