CID 189723

S-312-d

Structural Information

Molecular Formula
C20H22N2O4S
SMILES
CC1=C([C@@H](C2=C(N1)SC=C2CC(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C20H22N2O4S/c1-11(2)8-14-10-27-19-18(14)17(16(12(3)21-19)20(23)26-4)13-6-5-7-15(9-13)22(24)25/h5-7,9-11,17,21H,8H2,1-4H3/t17-/m0/s1
InChIKey
UTLPUICHKZBRCI-KRWDZBQOSA-N
Compound name
methyl (4S)-6-methyl-3-(2-methylpropyl)-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

44
Patents

386.13004 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.137316 190.9
[M+Na]+ 409.119258 196.2
[M-H]- 385.122764 196.0
[M+NH4]+ 404.163863 203.0
[M+K]+ 425.093198 187.2
[M+H-H2O]+ 369.127300 188.1
[M+HCOO]- 431.128241 203.8
[M+CH3COO]- 445.143891 212.8
[M+Na-2H]- 407.104706 189.5
[M]+ 386.12949142 192.1
[M]- 386.13058858 192.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe