CID 70583

Thiomethylpromazine

Structural Information

Molecular Formula
C18H22N2S2
SMILES
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)SC
InChI
InChI=1S/C18H22N2S2/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKey
VAKQWULGGDTKGR-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-(2-methylsulfanylphenothiazin-10-yl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

90
Patents

330.12244 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.12972 170.4
[M+Na]+ 353.11166 177.9
[M-H]- 329.11516 174.4
[M+NH4]+ 348.15626 186.6
[M+K]+ 369.08560 171.9
[M+H-H2O]+ 313.11970 162.8
[M+HCOO]- 375.12064 179.7
[M+CH3COO]- 389.13629 180.5
[M+Na-2H]- 351.09711 173.4
[M]+ 330.12189 175.0
[M]- 330.12299 175.0
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