CID 3063143

Phenothiazine-10-carboxylic acid, 4-(diethylamino)-2-butynyl ester, hydrochloride

Structural Information

Molecular Formula
C21H22N2O2S
SMILES
CCN(CC)CC#CCOC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31
InChI
InChI=1S/C21H22N2O2S/c1-3-22(4-2)15-9-10-16-25-21(24)23-17-11-5-7-13-19(17)26-20-14-8-6-12-18(20)23/h5-8,11-14H,3-4,15-16H2,1-2H3
InChIKey
USTNAHDQBZLCAD-UHFFFAOYSA-N
Compound name
4-(diethylamino)but-2-ynyl phenothiazine-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.1402 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.14748 191.6
[M+Na]+ 389.12942 200.2
[M-H]- 365.13292 193.8
[M+NH4]+ 384.17402 203.9
[M+K]+ 405.10336 192.4
[M+H-H2O]+ 349.13746 177.4
[M+HCOO]- 411.13840 199.9
[M+CH3COO]- 425.15405 223.3
[M+Na-2H]- 387.11487 192.5
[M]+ 366.13965 190.3
[M]- 366.14075 190.3
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.