PubChemLite - 901787-88-0 (C18H12Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C/C(=N/NC2=NC(=CS2)C3=CC(=C(C=C3)Cl)Cl)/C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/b22-14-

InChIKey

KFRKRECSIYXARE-HMAPJEAMSA-N

Compound name

(2Z)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic 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]+	451.00292	199.6
[M+Na]+	472.98486	204.7
[M-H]-	448.98836	207.6
[M+NH4]+	468.02946	208.5
[M+K]+	488.95880	194.3
[M+H-H2O]+	432.99290	196.3
[M+HCOO]-	494.99384	210.0
[M+CH3COO]-	509.00949	222.5
[M+Na-2H]-	470.97031	200.4
[M]+	449.99509	202.9
[M]-	449.99619	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.00292

199.6

[M+Na]+

472.98486

204.7

[M-H]-

448.98836

207.6

[M+NH4]+

468.02946

208.5

[M+K]+

488.95880

194.3

[M+H-H2O]+

432.99290

196.3

[M+HCOO]-

494.99384

210.0

[M+CH3COO]-

509.00949

222.5

[M+Na-2H]-

470.97031

200.4

[M]+

449.99509

202.9

[M]-

449.99619

202.9

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

901787-88-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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