CID 5270992

Schembl7678091

Structural Information

Molecular Formula
C21H21N3S
SMILES
CCCN(C)CC1=CC=C(C=C1)C2=CSC(=N2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C21H21N3S/c1-3-12-24(2)14-17-6-8-18(9-7-17)20-15-25-21(23-20)19-10-4-16(13-22)5-11-19/h4-11,15H,3,12,14H2,1-2H3
InChIKey
VOLIXPXWMYBGPH-UHFFFAOYSA-N
Compound name
4-[4-[4-[[methyl(propyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

347.14563 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15291 190.6
[M+Na]+ 370.13485 200.7
[M-H]- 346.13835 198.5
[M+NH4]+ 365.17945 203.5
[M+K]+ 386.10879 193.1
[M+H-H2O]+ 330.14289 174.6
[M+HCOO]- 392.14383 206.1
[M+CH3COO]- 406.15948 199.7
[M+Na-2H]- 368.12030 188.9
[M]+ 347.14508 189.0
[M]- 347.14618 189.0
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

patents stripe