CID 5273632

Schembl6954647

Structural Information

Molecular Formula
C15H17N3OS
SMILES
COC1=CC=CC=C1CCNC(=S)NC2=CC=CC=N2
InChI
InChI=1S/C15H17N3OS/c1-19-13-7-3-2-6-12(13)9-11-17-15(20)18-14-8-4-5-10-16-14/h2-8,10H,9,11H2,1H3,(H2,16,17,18,20)
InChIKey
FODTZFRFQCNSRO-UHFFFAOYSA-N
Compound name
1-[2-(2-methoxyphenyl)ethyl]-3-pyridin-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

287.10922 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.11650 164.6
[M+Na]+ 310.09844 170.5
[M-H]- 286.10194 169.7
[M+NH4]+ 305.14304 178.7
[M+K]+ 326.07238 165.2
[M+H-H2O]+ 270.10648 155.8
[M+HCOO]- 332.10742 183.7
[M+CH3COO]- 346.12307 203.0
[M+Na-2H]- 308.08389 168.7
[M]+ 287.10867 165.6
[M]- 287.10977 165.6
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