CID 135775992

7274-93-3

Structural Information

Molecular Formula
C16H14N4S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CNC3=CC=CC=C32
InChI
InChI=1S/C16H14N4S/c21-16(19-13-6-2-1-3-7-13)20-18-11-12-10-17-15-9-5-4-8-14(12)15/h1-11,17H,(H2,19,20,21)/b18-11+
InChIKey
FMUWNGSZLDHRAS-WOJGMQOQSA-N
Compound name
1-[(E)-1H-indol-3-ylmethylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

294.0939 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10118 163.1
[M+Na]+ 317.08312 170.9
[M-H]- 293.08662 169.9
[M+NH4]+ 312.12772 179.7
[M+K]+ 333.05706 164.0
[M+H-H2O]+ 277.09116 155.1
[M+HCOO]- 339.09210 185.2
[M+CH3COO]- 353.10775 174.6
[M+Na-2H]- 315.06857 169.4
[M]+ 294.09335 163.3
[M]- 294.09445 163.3
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

No patent data available for this compound.