CID 3017417

10-(3-chloropropyl)-10h-phenothiazine-2-carbonitrile

Structural Information

Molecular Formula
C16H13ClN2S
SMILES
C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)C#N)CCCCl
InChI
InChI=1S/C16H13ClN2S/c17-8-3-9-19-13-4-1-2-5-15(13)20-16-7-6-12(11-18)10-14(16)19/h1-2,4-7,10H,3,8-9H2
InChIKey
PCKXGHYLFFWXAN-UHFFFAOYSA-N
Compound name
10-(3-chloropropyl)phenothiazine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

300.0488 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.056076 168.8
[M+Na]+ 323.038018 181.8
[M-H]- 299.041524 172.1
[M+NH4]+ 318.082623 185.1
[M+K]+ 339.011958 172.0
[M+H-H2O]+ 283.046060 156.5
[M+HCOO]- 345.047001 176.1
[M+CH3COO]- 359.062651 178.8
[M+Na-2H]- 321.023466 172.9
[M]+ 300.04825142 167.9
[M]- 300.04934858 167.9
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