CID 464737

Chembl49171

Structural Information

Molecular Formula
C18H20N2O5S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=C2)CCCOC(=O)C)[N+](=O)[O-])C
InChI
InChI=1S/C18H20N2O5S/c1-11-7-12(2)9-15(8-11)26-16-10-14(5-4-6-25-13(3)21)19-18(22)17(16)20(23)24/h7-10H,4-6H2,1-3H3,(H,19,22)
InChIKey
RNOAEAPNZUVOPC-UHFFFAOYSA-N
Compound name
3-[4-(3,5-dimethylphenyl)sulfanyl-5-nitro-6-oxo-1H-pyridin-2-yl]propyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.10928 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.11656 185.9
[M+Na]+ 399.09850 192.3
[M-H]- 375.10200 190.3
[M+NH4]+ 394.14310 195.6
[M+K]+ 415.07244 182.8
[M+H-H2O]+ 359.10654 181.6
[M+HCOO]- 421.10748 201.6
[M+CH3COO]- 435.12313 209.5
[M+Na-2H]- 397.08395 186.3
[M]+ 376.10873 189.1
[M]- 376.10983 189.1
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.