CID 3074803

161806-43-5

Structural Information

Molecular Formula
C21H22N4OS
SMILES
C1C(N=C(S1)N)C2=CC=C(C=C2)NC(=O)CCCC3=CNC4=CC=CC=C43
InChI
InChI=1S/C21H22N4OS/c22-21-25-19(13-27-21)14-8-10-16(11-9-14)24-20(26)7-3-4-15-12-23-18-6-2-1-5-17(15)18/h1-2,5-6,8-12,19,23H,3-4,7,13H2,(H2,22,25)(H,24,26)
InChIKey
LDBRTKUVBPJCHD-UHFFFAOYSA-N
Compound name
N-[4-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)phenyl]-4-(1H-indol-3-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.15143 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.158706 186.4
[M+Na]+ 401.140648 193.8
[M-H]- 377.144154 193.7
[M+NH4]+ 396.185253 199.5
[M+K]+ 417.114588 186.3
[M+H-H2O]+ 361.148690 178.3
[M+HCOO]- 423.149631 203.4
[M+CH3COO]- 437.165281 195.9
[M+Na-2H]- 399.126096 185.7
[M]+ 378.15088142 187.0
[M]- 378.15197858 187.0
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.