CID 53984

77967-10-3

Structural Information

Molecular Formula
C20H27N2S
SMILES
CC[N+](C)(CC)CCCN1C2=CC=CC=C2SC3=CC=CC=C31
InChI
InChI=1S/C20H27N2S/c1-4-22(3,5-2)16-10-15-21-17-11-6-8-13-19(17)23-20-14-9-7-12-18(20)21/h6-9,11-14H,4-5,10,15-16H2,1-3H3/q+1
InChIKey
NMKHLTHVOLYSKH-UHFFFAOYSA-N
Compound name
diethyl-methyl-(3-phenothiazin-10-ylpropyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.18948 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19676 175.8
[M+Na]+ 350.17870 181.7
[M-H]- 326.18220 180.1
[M+NH4]+ 345.22330 191.6
[M+K]+ 366.15264 170.7
[M+H-H2O]+ 310.18674 170.1
[M+HCOO]- 372.18768 188.9
[M+CH3COO]- 386.20333 209.5
[M+Na-2H]- 348.16415 183.6
[M]+ 327.18893 177.8
[M]- 327.19003 177.8
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

No patent data available for this compound.