CID 16406

Promethazine hydroxyethyl

Structural Information

Molecular Formula
C19H25N2OS
SMILES
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)CCO
InChI
InChI=1S/C19H25N2OS/c1-15(21(2,3)12-13-22)14-20-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)20/h4-11,15,22H,12-14H2,1-3H3/q+1
InChIKey
PDSVTRQOBUIQBQ-UHFFFAOYSA-N
Compound name
2-hydroxyethyl-dimethyl-(1-phenothiazin-10-ylpropan-2-yl)azanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

191
Patents

329.16876 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.17604 174.0
[M+Na]+ 352.15798 179.4
[M-H]- 328.16148 177.2
[M+NH4]+ 347.20258 188.9
[M+K]+ 368.13192 168.9
[M+H-H2O]+ 312.16602 169.1
[M+HCOO]- 374.16696 185.2
[M+CH3COO]- 388.18261 206.6
[M+Na-2H]- 350.14343 181.4
[M]+ 329.16821 174.8
[M]- 329.16931 174.8
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

patents stripe