CID 121492755

Ns00072979

Structural Information

Molecular Formula
C20H24ClN3O4S
SMILES
CCOC(=O)N1CC[C@@H](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/t16-/m1/s1
InChIKey
MMJJNHOIVCGAAP-MRXNPFEDSA-N
Compound name
ethyl (3R)-3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
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 207.7
[M+Na]+ 460.10682 210.6
[M-H]- 436.11032 217.1
[M+NH4]+ 455.15142 219.6
[M+K]+ 476.08076 202.7
[M+H-H2O]+ 420.11486 204.1
[M+HCOO]- 482.11580 221.0
[M+CH3COO]- 496.13145 221.7
[M+Na-2H]- 458.09227 204.2
[M]+ 437.11705 211.1
[M]- 437.11815 211.1
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.