CID 50905018

Gsk4112

Structural Information

Molecular Formula
C18H21ClN2O4S
SMILES
CC(C)(C)OC(=O)CN(CC1=CC=C(C=C1)Cl)CC2=CC=C(S2)[N+](=O)[O-]
InChI
InChI=1S/C18H21ClN2O4S/c1-18(2,3)25-17(22)12-20(10-13-4-6-14(19)7-5-13)11-15-8-9-16(26-15)21(23)24/h4-9H,10-12H2,1-3H3
InChIKey
WYSLOKHVFKLWOU-UHFFFAOYSA-N
Compound name
tert-butyl 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

30
References

54
Patents

396.09106 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09834 195.5
[M+Na]+ 419.08028 199.9
[M-H]- 395.08378 203.3
[M+NH4]+ 414.12488 209.0
[M+K]+ 435.05422 192.2
[M+H-H2O]+ 379.08832 193.2
[M+HCOO]- 441.08926 209.9
[M+CH3COO]- 455.10491 215.7
[M+Na-2H]- 417.06573 196.3
[M]+ 396.09051 201.2
[M]- 396.09161 201.2
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