CID 57394021

Sr9011

Structural Information

Molecular Formula
C23H31ClN4O3S
SMILES
CCCCCNC(=O)N1CCC(C1)CN(CC2=CC=C(C=C2)Cl)CC3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)
InChIKey
PPUYOYQTTWJTIU-UHFFFAOYSA-N
Compound name
3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-pentylpyrrolidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

9
Patents

478.18054 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.18782 211.8
[M+Na]+ 501.16976 220.0
[M+NH4]+ 496.21436 217.8
[M+K]+ 517.14370 217.0
[M-H]- 477.17326 217.6
[M+Na-2H]- 499.15521 216.3
[M]+ 478.17999 214.8
[M]- 478.18109 214.8
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