CID 804302

1-phenyl-3-(pyridin-3-ylmethyl)thiourea

Structural Information

Molecular Formula
C13H13N3S
SMILES
C1=CC=C(C=C1)NC(=S)NCC2=CN=CC=C2
InChI
InChI=1S/C13H13N3S/c17-13(16-12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h1-9H,10H2,(H2,15,16,17)
InChIKey
QFHALJZCNJGTFQ-UHFFFAOYSA-N
Compound name
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

243.08302 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09030 152.7
[M+Na]+ 266.07224 165.3
[M+NH4]+ 261.11684 161.6
[M+K]+ 282.04618 155.5
[M-H]- 242.07574 158.2
[M+Na-2H]- 264.05769 162.5
[M]+ 243.08247 156.4
[M]- 243.08357 156.4
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.