CID 9554754

Nsc668315

Structural Information

Molecular Formula
C14H14N4OS
SMILES
COC1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=CC=N2
InChI
InChI=1S/C14H14N4OS/c1-19-13-7-5-11(6-8-13)17-14(20)18-16-10-12-4-2-3-9-15-12/h2-10H,1H3,(H2,17,18,20)/b16-10+
InChIKey
ACMYXIUIPBOQHH-MHWRWJLKSA-N
Compound name
1-(4-methoxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

286.08884 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09612 163.2
[M+Na]+ 309.07806 169.3
[M-H]- 285.08156 169.7
[M+NH4]+ 304.12266 177.6
[M+K]+ 325.05200 164.5
[M+H-H2O]+ 269.08610 153.9
[M+HCOO]- 331.08704 185.2
[M+CH3COO]- 345.10269 206.1
[M+Na-2H]- 307.06351 168.7
[M]+ 286.08829 164.1
[M]- 286.08939 164.1
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