CID 98830

4414-83-9

Structural Information

Molecular Formula
C15H11ClN2S
SMILES
C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)Cl)CCC#N
InChI
InChI=1S/C15H11ClN2S/c16-11-6-7-15-13(10-11)18(9-3-8-17)12-4-1-2-5-14(12)19-15/h1-2,4-7,10H,3,9H2
InChIKey
BUHZIQWDEWOJBM-UHFFFAOYSA-N
Compound name
3-(2-chlorophenothiazin-10-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

4
Patents

286.03314 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04042 160.1
[M+Na]+ 309.02236 175.7
[M+NH4]+ 304.06696 167.4
[M+K]+ 324.99630 161.2
[M-H]- 285.02586 157.2
[M+Na-2H]- 307.00781 164.8
[M]+ 286.03259 161.7
[M]- 286.03369 161.7
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