CID 9683

19077-31-7

Structural Information

Molecular Formula
C18H22ClN2S
SMILES
C[N+](C)(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C18H22ClN2S/c1-21(2,3)12-6-11-20-15-7-4-5-8-17(15)22-18-10-9-14(19)13-16(18)20/h4-5,7-10,13H,6,11-12H2,1-3H3/q+1
InChIKey
RGKWYLVIZNCRIY-UHFFFAOYSA-N
Compound name
3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

87
Patents

333.11923 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12651 173.6
[M+Na]+ 356.10845 181.8
[M-H]- 332.11195 178.5
[M+NH4]+ 351.15305 190.3
[M+K]+ 372.08239 170.0
[M+H-H2O]+ 316.11649 169.3
[M+HCOO]- 378.11743 182.8
[M+CH3COO]- 392.13308 208.3
[M+Na-2H]- 354.09390 181.2
[M]+ 333.11868 177.5
[M]- 333.11978 177.5
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