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

8
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 152.1
[M+Na]+ 266.07224 158.1
[M-H]- 242.07574 157.1
[M+NH4]+ 261.11684 167.8
[M+K]+ 282.04618 152.8
[M+H-H2O]+ 226.08028 143.7
[M+HCOO]- 288.08122 171.6
[M+CH3COO]- 302.09687 163.4
[M+Na-2H]- 264.05769 157.8
[M]+ 243.08247 150.6
[M]- 243.08357 150.6
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