CID 10646

Pyrathiazine

Structural Information

Molecular Formula
C18H20N2S
SMILES
C1CCN(C1)CCN2C3=CC=CC=C3SC4=CC=CC=C42
InChI
InChI=1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2
InChIKey
KJKJUXGEMYCCJN-UHFFFAOYSA-N
Compound name
10-(2-pyrrolidin-1-ylethyl)phenothiazine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

1236
Patents

296.1347 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14198 167.4
[M+Na]+ 319.12392 174.7
[M-H]- 295.12742 172.3
[M+NH4]+ 314.16852 184.3
[M+K]+ 335.09786 168.4
[M+H-H2O]+ 279.13196 158.9
[M+HCOO]- 341.13290 179.3
[M+CH3COO]- 355.14855 177.6
[M+Na-2H]- 317.10937 169.3
[M]+ 296.13415 166.3
[M]- 296.13525 166.3
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