CID 3063974

Phenothiazine-10-carboxylic acid, 4-piperidino-2-butynyl ester, hydrochloride

Structural Information

Molecular Formula
C22H22N2O2S
SMILES
C1CCN(CC1)CC#CCOC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42
InChI
InChI=1S/C22H22N2O2S/c25-22(26-17-9-8-16-23-14-6-1-7-15-23)24-18-10-2-4-12-20(18)27-21-13-5-3-11-19(21)24/h2-5,10-13H,1,6-7,14-17H2
InChIKey
BVKMDDPNPUCTLM-UHFFFAOYSA-N
Compound name
4-piperidin-1-ylbut-2-ynyl phenothiazine-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.1402 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14748 191.3
[M+Na]+ 401.12942 199.1
[M-H]- 377.13292 192.6
[M+NH4]+ 396.17402 200.9
[M+K]+ 417.10336 188.8
[M+H-H2O]+ 361.13746 175.9
[M+HCOO]- 423.13840 194.3
[M+CH3COO]- 437.15405 196.9
[M+Na-2H]- 399.11487 191.5
[M]+ 378.13965 184.0
[M]- 378.14075 184.0
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.