CID 5270998

Schembl7679229

Structural Information

Molecular Formula
C19H17N3S
SMILES
CN(C)CC1=CC=C(C=C1)C2=CSC(=N2)C3=CC=CC(=C3)C#N
InChI
InChI=1S/C19H17N3S/c1-22(2)12-14-6-8-16(9-7-14)18-13-23-19(21-18)17-5-3-4-15(10-17)11-20/h3-10,13H,12H2,1-2H3
InChIKey
NKWXZCILYPTXBZ-UHFFFAOYSA-N
Compound name
3-[4-[4-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

319.11432 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12160 183.1
[M+Na]+ 342.10354 194.1
[M-H]- 318.10704 191.4
[M+NH4]+ 337.14814 197.1
[M+K]+ 358.07748 186.9
[M+H-H2O]+ 302.11158 167.5
[M+HCOO]- 364.11252 199.2
[M+CH3COO]- 378.12817 193.0
[M+Na-2H]- 340.08899 182.3
[M]+ 319.11377 180.9
[M]- 319.11487 180.9
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