CID 24841459

89258-18-4

Structural Information

Molecular Formula
C25H20ClN3O4S
SMILES
CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CNN4C(C(C4=O)Cl)C5=CC=C(C=C5)O
InChI
InChI=1S/C25H20ClN3O4S/c1-14(30)16-8-11-21-19(12-16)28(18-4-2-3-5-20(18)34-21)22(32)13-27-29-24(23(26)25(29)33)15-6-9-17(31)10-7-15/h2-12,23-24,27,31H,13H2,1H3
InChIKey
DSXAGPODGSTCPK-UHFFFAOYSA-N
Compound name
1-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-3-chloro-4-(4-hydroxyphenyl)azetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.0863 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.09358 208.6
[M+Na]+ 516.07552 213.8
[M-H]- 492.07902 214.3
[M+NH4]+ 511.12012 208.5
[M+K]+ 532.04946 210.6
[M+H-H2O]+ 476.08356 192.6
[M+HCOO]- 538.08450 211.8
[M+CH3COO]- 552.10015 214.3
[M+Na-2H]- 514.06097 207.4
[M]+ 493.08575 220.8
[M]- 493.08685 220.8
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.