PubChemLite - Schembl12229664 (C24H23ClN3O4P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=C[N+](=CC=C4)[O-])OC)C

InChI

InChI=1S/C24H23ClN3O4P/c1-15-9-16(2)11-19(10-15)33(31,32-3)23-20-12-18(25)6-7-21(20)27-22(23)24(29)26-13-17-5-4-8-28(30)14-17/h4-12,14,27H,13H2,1-3H3,(H,26,29)

InChIKey

GQDXWYFTZFQYIW-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide

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]+	484.11876	215.5
[M+Na]+	506.10070	222.1
[M-H]-	482.10420	220.9
[M+NH4]+	501.14530	222.1
[M+K]+	522.07464	210.6
[M+H-H2O]+	466.10874	208.0
[M+HCOO]-	528.10968	233.3
[M+CH3COO]-	542.12533	227.2
[M+Na-2H]-	504.08615	216.6
[M]+	483.11093	218.3
[M]-	483.11203	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.11876

215.5

[M+Na]+

506.10070

222.1

[M-H]-

482.10420

220.9

[M+NH4]+

501.14530

222.1

[M+K]+

522.07464

210.6

[M+H-H2O]+

466.10874

208.0

[M+HCOO]-

528.10968

233.3

[M+CH3COO]-

542.12533

227.2

[M+Na-2H]-

504.08615

216.6

[M]+

483.11093

218.3

[M]-

483.11203

218.3

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

Schembl12229664

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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