PubChemLite - Nsc623053 (C21H12ClN5O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(O2)C3/C(=N/NC(=O)CC#N)/C(=O)N(C(=O)C3=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H12ClN5O5/c22-11-5-7-12(8-6-11)27-20(30)17(26-25-15(28)9-10-23)16(18(29)21(27)31)19-24-13-3-1-2-4-14(13)32-19/h1-8,16H,9H2,(H,25,28)/b26-17-

InChIKey

WSXRGMYFBVJKDE-ONUIUJJFSA-N

Compound name

N-[(Z)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide

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]+	450.05998	208.4
[M+Na]+	472.04192	220.1
[M-H]-	448.04542	215.7
[M+NH4]+	467.08652	215.1
[M+K]+	488.01586	212.5
[M+H-H2O]+	432.04996	191.4
[M+HCOO]-	494.05090	221.2
[M+CH3COO]-	508.06655	242.1
[M+Na-2H]-	470.02737	207.9
[M]+	449.05215	207.3
[M]-	449.05325	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.05998

208.4

[M+Na]+

472.04192

220.1

[M-H]-

448.04542

215.7

[M+NH4]+

467.08652

215.1

[M+K]+

488.01586

212.5

[M+H-H2O]+

432.04996

191.4

[M+HCOO]-

494.05090

221.2

[M+CH3COO]-

508.06655

242.1

[M+Na-2H]-

470.02737

207.9

[M]+

449.05215

207.3

[M]-

449.05325

207.3

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

Nsc623053

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe