PubChemLite - Nsc288048 (C27H20N4O2S2)

Structural Information

Molecular Formula

SMILES

C1C(=O)N(C(=NC2=CC=CC3=CC=CC=C32)S1)NCC(=O)C4=C5C(=CC=C4)SC6=CC=CC=C6N5

InChI

InChI=1S/C27H20N4O2S2/c32-22(19-10-6-14-24-26(19)29-21-11-3-4-13-23(21)35-24)15-28-31-25(33)16-34-27(31)30-20-12-5-8-17-7-1-2-9-18(17)20/h1-14,28-29H,15-16H2

InChIKey

VPXXNWLUZZTBDD-UHFFFAOYSA-N

Compound name

2-naphthalen-1-ylimino-3-[[2-oxo-2-(10H-phenothiazin-1-yl)ethyl]amino]-1,3-thiazolidin-4-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]+	497.11006	205.3
[M+Na]+	519.09200	212.0
[M-H]-	495.09550	213.0
[M+NH4]+	514.13660	214.0
[M+K]+	535.06594	203.1
[M+H-H2O]+	479.10004	196.9
[M+HCOO]-	541.10098	212.2
[M+CH3COO]-	555.11663	211.9
[M+Na-2H]-	517.07745	209.0
[M]+	496.10223	205.2
[M]-	496.10333	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.11006

205.3

[M+Na]+

519.09200

212.0

[M-H]-

495.09550

213.0

[M+NH4]+

514.13660

214.0

[M+K]+

535.06594

203.1

[M+H-H2O]+

479.10004

196.9

[M+HCOO]-

541.10098

212.2

[M+CH3COO]-

555.11663

211.9

[M+Na-2H]-

517.07745

209.0

[M]+

496.10223

205.2

[M]-

496.10333

205.2

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

Nsc288048

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe