CID 5785686

Nsc668327

Structural Information

Molecular Formula
C20H18N4S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C(/C2=CC=CC=C2)\C3=CC=CC=N3
InChI
InChI=1S/C20H18N4S/c1-15-8-7-11-17(14-15)22-20(25)24-23-19(16-9-3-2-4-10-16)18-12-5-6-13-21-18/h2-14H,1H3,(H2,22,24,25)/b23-19-
InChIKey
CVSJWQHRYMFLAV-NMWGTECJSA-N
Compound name
1-(3-methylphenyl)-3-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1252 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13248 180.4
[M+Na]+ 369.11442 185.2
[M-H]- 345.11792 189.4
[M+NH4]+ 364.15902 191.8
[M+K]+ 385.08836 178.5
[M+H-H2O]+ 329.12246 170.0
[M+HCOO]- 391.12340 200.6
[M+CH3COO]- 405.13905 189.9
[M+Na-2H]- 367.09987 184.8
[M]+ 346.12465 179.0
[M]- 346.12575 179.0
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.