CID 385935

10-(4-chlorobutyl)-1,3,4-trifluoro-2-nitrophenothiazine

Structural Information

Molecular Formula
C16H12ClF3N2O2S
SMILES
C1=CC=C2C(=C1)N(C3=C(C(=C(C(=C3S2)F)F)[N+](=O)[O-])F)CCCCCl
InChI
InChI=1S/C16H12ClF3N2O2S/c17-7-3-4-8-21-9-5-1-2-6-10(9)25-16-12(19)11(18)14(22(23)24)13(20)15(16)21/h1-2,5-6H,3-4,7-8H2
InChIKey
XBXKXDVDDODFII-UHFFFAOYSA-N
Compound name
10-(4-chlorobutyl)-1,3,4-trifluoro-2-nitrophenothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.026 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.03328 177.8
[M+Na]+ 411.01522 187.3
[M-H]- 387.01872 177.6
[M+NH4]+ 406.05982 191.0
[M+K]+ 426.98916 175.7
[M+H-H2O]+ 371.02326 172.9
[M+HCOO]- 433.02420 184.8
[M+CH3COO]- 447.03985 214.3
[M+Na-2H]- 409.00067 180.5
[M]+ 388.02545 178.8
[M]- 388.02655 178.8
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.