CID 3088302

117491-00-6

Structural Information

Molecular Formula
C16H15N3O3S
SMILES
CC1=C(C(C(=C(N1)SC)C#N)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C16H15N3O3S/c1-9-14(10(2)20)15(13(8-17)16(18-9)23-3)11-5-4-6-12(7-11)19(21)22/h4-7,15,18H,1-3H3
InChIKey
GAWBNRVZHGGDBW-UHFFFAOYSA-N
Compound name
5-acetyl-6-methyl-2-methylsulfanyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0834 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.090676 182.6
[M+Na]+ 352.072618 191.1
[M-H]- 328.076124 186.1
[M+NH4]+ 347.117223 192.9
[M+K]+ 368.046558 181.8
[M+H-H2O]+ 312.080660 172.4
[M+HCOO]- 374.081601 193.7
[M+CH3COO]- 388.097251 212.3
[M+Na-2H]- 350.058066 181.8
[M]+ 329.08285142 176.5
[M]- 329.08394858 176.5
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.