CID 121229

Phenoxazine-10-carbothioic acid, s-(2-(dimethylamino)ethyl) ester, hydrochloride

Structural Information

Molecular Formula
C17H18N2O2S
SMILES
CN(C)CCSC(=O)N1C2=CC=CC=C2OC3=CC=CC=C31
InChI
InChI=1S/C17H18N2O2S/c1-18(2)11-12-22-17(20)19-13-7-3-5-9-15(13)21-16-10-6-4-8-14(16)19/h3-10H,11-12H2,1-2H3
InChIKey
BACLTDYRLIEPNE-UHFFFAOYSA-N
Compound name
S-[2-(dimethylamino)ethyl] phenoxazine-10-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1089 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.11618 170.7
[M+Na]+ 337.09812 177.8
[M-H]- 313.10162 176.1
[M+NH4]+ 332.14272 185.6
[M+K]+ 353.07206 175.2
[M+H-H2O]+ 297.10616 162.5
[M+HCOO]- 359.10710 184.7
[M+CH3COO]- 373.12275 181.5
[M+Na-2H]- 335.08357 175.7
[M]+ 314.10835 175.5
[M]- 314.10945 175.5
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.