PubChemLite - Nsc742308 (C33H30Cl2N6O)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CN=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=C(C=C5)Cl)C=C2NC6=CC=C(C=C6)Cl)C(=O)N7CC7

InChI

InChI=1S/C33H30Cl2N6O/c34-23-5-9-25(10-6-23)37-29-19-30-32(20-28(29)36-21-22-13-15-39(16-14-22)33(42)40-17-18-40)41(26-11-7-24(35)8-12-26)31-4-2-1-3-27(31)38-30/h1-12,19-20,22,37H,13-18,21H2

InChIKey

VCTVVYZBLQLKGT-UHFFFAOYSA-N

Compound name

aziridin-1-yl-[4-[[[3-(4-chloroanilino)-10-(4-chlorophenyl)phenazin-2-ylidene]amino]methyl]piperidin-1-yl]methanone

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]+	597.19308	241.9
[M+Na]+	619.17502	248.5
[M-H]-	595.17852	250.5
[M+NH4]+	614.21962	237.2
[M+K]+	635.14896	238.0
[M+H-H2O]+	579.18306	226.2
[M+HCOO]-	641.18400	245.7
[M+CH3COO]-	655.19965	244.4
[M+Na-2H]-	617.16047	241.6
[M]+	596.18525	243.2
[M]-	596.18635	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.19308

241.9

[M+Na]+

619.17502

248.5

[M-H]-

595.17852

250.5

[M+NH4]+

614.21962

237.2

[M+K]+

635.14896

238.0

[M+H-H2O]+

579.18306

226.2

[M+HCOO]-

641.18400

245.7

[M+CH3COO]-

655.19965

244.4

[M+Na-2H]-

617.16047

241.6

[M]+

596.18525

243.2

[M]-

596.18635

243.2

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

Nsc742308

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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