PubChemLite - 139051-78-8 (C17H15Cl2N3O3)

Structural Information

Molecular Formula

SMILES

C1[C@H](C2=C(C=C(C=C2Cl)Cl)N[C@@H]1C(=O)O)NC(=O)NC3=CC=CC=C3

InChI

InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m1/s1

InChIKey

UCKHICKHGAOGAP-KGLIPLIRSA-N

Compound name

(2S,4R)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

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]+	380.05632	181.0
[M+Na]+	402.03826	187.7
[M-H]-	378.04176	183.8
[M+NH4]+	397.08286	192.0
[M+K]+	418.01220	180.6
[M+H-H2O]+	362.04630	174.6
[M+HCOO]-	424.04724	188.7
[M+CH3COO]-	438.06289	215.5
[M+Na-2H]-	400.02371	183.0
[M]+	379.04849	179.9
[M]-	379.04959	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.05632

181.0

[M+Na]+

402.03826

187.7

[M-H]-

378.04176

183.8

[M+NH4]+

397.08286

192.0

[M+K]+

418.01220

180.6

[M+H-H2O]+

362.04630

174.6

[M+HCOO]-

424.04724

188.7

[M+CH3COO]-

438.06289

215.5

[M+Na-2H]-

400.02371

183.0

[M]+

379.04849

179.9

[M]-

379.04959

179.9

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

139051-78-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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