CID 384900

10-(4-chlorobutyl)-3-nitrophenothiazine

Structural Information

Molecular Formula
C16H15ClN2O2S
SMILES
C1=CC=C2C(=C1)N(C3=C(S2)C=C(C=C3)[N+](=O)[O-])CCCCCl
InChI
InChI=1S/C16H15ClN2O2S/c17-9-3-4-10-18-13-5-1-2-6-15(13)22-16-11-12(19(20)21)7-8-14(16)18/h1-2,5-8,11H,3-4,9-10H2
InChIKey
SQVNSHSOPIAHBP-UHFFFAOYSA-N
Compound name
10-(4-chlorobutyl)-3-nitrophenothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.0543 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.06158 170.9
[M+Na]+ 357.04352 177.9
[M-H]- 333.04702 174.0
[M+NH4]+ 352.08812 185.8
[M+K]+ 373.01746 167.5
[M+H-H2O]+ 317.05156 168.4
[M+HCOO]- 379.05250 181.2
[M+CH3COO]- 393.06815 202.9
[M+Na-2H]- 355.02897 177.0
[M]+ 334.05375 173.6
[M]- 334.05485 173.6
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

No patent data available for this compound.