CID 3064142

101976-41-4

Structural Information

Molecular Formula
C16H17NO3S2
SMILES
CC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCOS(=O)(=O)C
InChI
InChI=1S/C16H17NO3S2/c1-12-7-8-16-14(11-12)17(9-10-20-22(2,18)19)13-5-3-4-6-15(13)21-16/h3-8,11H,9-10H2,1-2H3
InChIKey
XDHZDMADULAEQS-UHFFFAOYSA-N
Compound name
2-(2-methylphenothiazin-10-yl)ethyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.06497 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.07225 172.4
[M+Na]+ 358.05419 181.5
[M-H]- 334.05769 175.7
[M+NH4]+ 353.09879 187.7
[M+K]+ 374.02813 175.8
[M+H-H2O]+ 318.06223 165.8
[M+HCOO]- 380.06317 180.5
[M+CH3COO]- 394.07882 207.0
[M+Na-2H]- 356.03964 177.5
[M]+ 335.06442 178.2
[M]- 335.06552 178.2
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.