CID 3066751

1-methyl-1-((10-phenothiazinylcarbonyl)methyl)pyrrolidinium bromide

Structural Information

Molecular Formula
C19H21N2OS
SMILES
C[N+]1(CCCC1)CC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42
InChI
InChI=1S/C19H21N2OS/c1-21(12-6-7-13-21)14-19(22)20-15-8-2-4-10-17(15)23-18-11-5-3-9-16(18)20/h2-5,8-11H,6-7,12-14H2,1H3/q+1
InChIKey
MBUCJHMLSMWHTC-UHFFFAOYSA-N
Compound name
2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenothiazin-10-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.13745 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14473 175.2
[M+Na]+ 348.12667 182.1
[M-H]- 324.13017 180.4
[M+NH4]+ 343.17127 192.5
[M+K]+ 364.10061 170.9
[M+H-H2O]+ 308.13471 169.3
[M+HCOO]- 370.13565 185.5
[M+CH3COO]- 384.15130 198.7
[M+Na-2H]- 346.11212 179.2
[M]+ 325.13690 172.9
[M]- 325.13800 172.9
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.