CID 3052602

Brn 5822339

Structural Information

Molecular Formula
C18H15N3S
SMILES
C1=CC=C(C=C1)C2=C(N=C(N2)SCCC#N)C3=CC=CC=C3
InChI
InChI=1S/C18H15N3S/c19-12-7-13-22-18-20-16(14-8-3-1-4-9-14)17(21-18)15-10-5-2-6-11-15/h1-6,8-11H,7,13H2,(H,20,21)
InChIKey
KWPAFKWKDCDGCV-UHFFFAOYSA-N
Compound name
3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.09866 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.10594 176.0
[M+Na]+ 328.08788 186.8
[M-H]- 304.09138 180.2
[M+NH4]+ 323.13248 188.1
[M+K]+ 344.06182 177.9
[M+H-H2O]+ 288.09592 160.4
[M+HCOO]- 350.09686 188.7
[M+CH3COO]- 364.11251 184.9
[M+Na-2H]- 326.07333 176.1
[M]+ 305.09811 171.4
[M]- 305.09921 171.4
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.