CID 57394020

Sr9009

Structural Information

Molecular Formula
C20H24ClN3O4S
SMILES
CCOC(=O)N1CCC(C1)CN(CC2=CC=C(C=C2)Cl)CC3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3
InChIKey
MMJJNHOIVCGAAP-UHFFFAOYSA-N
Compound name
ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

76
References

19
Patents

437.1176 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.12488 198.7
[M+Na]+ 460.10682 208.3
[M+NH4]+ 455.15142 205.2
[M+K]+ 476.08076 206.2
[M-H]- 436.11032 204.0
[M+Na-2H]- 458.09227 203.7
[M]+ 437.11705 201.8
[M]- 437.11815 201.8
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