CID 5122320

3460-58-0

Structural Information

Molecular Formula
C15H10N4S
SMILES
C1=CC(=CC=C1C#N)NC(=S)NC2=CC=C(C=C2)C#N
InChI
InChI=1S/C15H10N4S/c16-9-11-1-5-13(6-2-11)18-15(20)19-14-7-3-12(10-17)4-8-14/h1-8H,(H2,18,19,20)
InChIKey
BSTUZINYPWWSIQ-UHFFFAOYSA-N
Compound name
1,3-bis(4-cyanophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

278.06262 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.06990 185.2
[M+Na]+ 301.05184 194.7
[M-H]- 277.05534 190.1
[M+NH4]+ 296.09644 195.5
[M+K]+ 317.02578 188.8
[M+H-H2O]+ 261.05988 169.0
[M+HCOO]- 323.06082 194.5
[M+CH3COO]- 337.07647 190.8
[M+Na-2H]- 299.03729 184.3
[M]+ 278.06207 176.2
[M]- 278.06317 176.2
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

patents stripe