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 173.8
[M+Na]+ 390.98752 187.5
[M-H]- 366.99102 180.7
[M+NH4]+ 386.03212 187.3
[M+K]+ 406.96146 171.0
[M+H-H2O]+ 350.99556 166.1
[M+HCOO]- 412.99650 185.3
[M+CH3COO]- 427.01215 184.4
[M+Na-2H]- 388.97297 175.5
[M]+ 367.99775 183.1
[M]- 367.99885 183.1
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.