CID 3057814

F 1590

Structural Information

Molecular Formula
C22H25N3O2S
SMILES
CCN1CCCC1CNC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)C
InChI
InChI=1S/C22H25N3O2S/c1-3-24-12-6-7-17(24)14-23-22(27)25-18-8-4-5-9-20(18)28-21-11-10-16(15(2)26)13-19(21)25/h4-5,8-11,13,17H,3,6-7,12,14H2,1-2H3,(H,23,27)
InChIKey
HNHXLYLEANDCFK-UHFFFAOYSA-N
Compound name
2-acetyl-N-[(1-ethylpyrrolidin-2-yl)methyl]phenothiazine-10-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.16675 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.17403 194.3
[M+Na]+ 418.15597 199.8
[M-H]- 394.15947 199.1
[M+NH4]+ 413.20057 206.8
[M+K]+ 434.12991 193.9
[M+H-H2O]+ 378.16401 185.8
[M+HCOO]- 440.16495 204.2
[M+CH3COO]- 454.18060 202.2
[M+Na-2H]- 416.14142 192.4
[M]+ 395.16620 194.8
[M]- 395.16730 194.8
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.