CID 3021442

Brn 4704345

Structural Information

Molecular Formula
C18H13BrN2S
SMILES
C1=CC=C(C=C1)C2=CC(C(C(=S)N2)C#N)C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H13BrN2S/c19-14-8-6-12(7-9-14)15-10-17(13-4-2-1-3-5-13)21-18(22)16(15)11-20/h1-10,15-16H,(H,21,22)
InChIKey
CUGLMAWCQUGFSR-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.9983 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.00558 162.8
[M+Na]+ 390.98752 169.0
[M+NH4]+ 386.03212 165.7
[M+K]+ 406.96146 162.4
[M-H]- 366.99102 160.9
[M+Na-2H]- 388.97297 167.2
[M]+ 367.99775 162.0
[M]- 367.99885 162.0
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.