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]+ 379.15871 186.4
[M+Na]+ 401.14065 193.8
[M-H]- 377.14415 193.7
[M+NH4]+ 396.18525 199.5
[M+K]+ 417.11459 186.3
[M+H-H2O]+ 361.14869 178.3
[M+HCOO]- 423.14963 203.4
[M+CH3COO]- 437.16528 195.9
[M+Na-2H]- 399.12610 185.7
[M]+ 378.15088 187.0
[M]- 378.15198 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.