CID 3088302

Brn 5614193

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]+ 330.09068 182.6
[M+Na]+ 352.07262 191.1
[M-H]- 328.07612 186.1
[M+NH4]+ 347.11722 192.9
[M+K]+ 368.04656 181.8
[M+H-H2O]+ 312.08066 172.4
[M+HCOO]- 374.08160 193.7
[M+CH3COO]- 388.09725 212.3
[M+Na-2H]- 350.05807 181.8
[M]+ 329.08285 176.5
[M]- 329.08395 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.