PubChemLite - 89258-17-3 (C27H25ClN4O3S)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CNN4C(C(C4=O)Cl)C5=CC=C(C=C5)N(C)C

InChI

InChI=1S/C27H25ClN4O3S/c1-16(33)18-10-13-23-21(14-18)31(20-6-4-5-7-22(20)36-23)24(34)15-29-32-26(25(28)27(32)35)17-8-11-19(12-9-17)30(2)3/h4-14,25-26,29H,15H2,1-3H3

InChIKey

GTHOYAAIOYQIGQ-UHFFFAOYSA-N

Compound name

1-[[2-(2-acetylphenothiazin-10-yl)-2-oxoethyl]amino]-3-chloro-4-[4-(dimethylamino)phenyl]azetidin-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	521.14088	220.3
[M+Na]+	543.12282	224.3
[M-H]-	519.12632	227.9
[M+NH4]+	538.16742	220.0
[M+K]+	559.09676	222.1
[M+H-H2O]+	503.13086	203.0
[M+HCOO]-	565.13180	225.2
[M+CH3COO]-	579.14745	254.6
[M+Na-2H]-	541.10827	218.1
[M]+	520.13305	233.8
[M]-	520.13415	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.14088

220.3

[M+Na]+

543.12282

224.3

[M-H]-

519.12632

227.9

[M+NH4]+

538.16742

220.0

[M+K]+

559.09676

222.1

[M+H-H2O]+

503.13086

203.0

[M+HCOO]-

565.13180

225.2

[M+CH3COO]-

579.14745

254.6

[M+Na-2H]-

541.10827

218.1

[M]+

520.13305

233.8

[M]-

520.13415

233.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

89258-17-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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