CID 46937117

(2s)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile

Structural Information

Molecular Formula
C20H16N6S
SMILES
C1=CC=C2C(=C1)N=C(S2)[C@H](C#N)C3=NC(=NC=C3)NCCC4=CN=CC=C4
InChI
InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1
InChIKey
RCYPVQCPYKNSTG-OAHLLOKOSA-N
Compound name
(2S)-2-(1,3-benzothiazol-2-yl)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

315
Patents

372.11572 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12300 188.5
[M+Na]+ 395.10494 199.3
[M-H]- 371.10844 191.3
[M+NH4]+ 390.14954 196.2
[M+K]+ 411.07888 189.7
[M+H-H2O]+ 355.11298 170.7
[M+HCOO]- 417.11392 200.0
[M+CH3COO]- 431.12957 195.7
[M+Na-2H]- 393.09039 191.4
[M]+ 372.11517 185.5
[M]- 372.11627 185.5
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