PubChemLite - (2s,3r)-n-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-chroman-4-imine (C20H17Cl2N3O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](/C(=N\OCC2=C(C=C(C=C2)Cl)Cl)/C3=CC=CC=C3O1)N4C=CN=C4

InChI

InChI=1S/C20H17Cl2N3O2/c1-13-20(25-9-8-23-12-25)19(16-4-2-3-5-18(16)27-13)24-26-11-14-6-7-15(21)10-17(14)22/h2-10,12-13,20H,11H2,1H3/b24-19-/t13-,20-/m0/s1

InChIKey

DNNDXTAMCXBGBD-VHAQIDCJSA-N

Compound name

(Z,2S,3R)-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine

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]+	402.07708	196.0
[M+Na]+	424.05902	205.8
[M-H]-	400.06252	204.8
[M+NH4]+	419.10362	207.3
[M+K]+	440.03296	199.4
[M+H-H2O]+	384.06706	185.5
[M+HCOO]-	446.06800	206.5
[M+CH3COO]-	460.08365	205.8
[M+Na-2H]-	422.04447	197.1
[M]+	401.06925	201.2
[M]-	401.07035	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.07708

196.0

[M+Na]+

424.05902

205.8

[M-H]-

400.06252

204.8

[M+NH4]+

419.10362

207.3

[M+K]+

440.03296

199.4

[M+H-H2O]+

384.06706

185.5

[M+HCOO]-

446.06800

206.5

[M+CH3COO]-

460.08365

205.8

[M+Na-2H]-

422.04447

197.1

[M]+

401.06925

201.2

[M]-

401.07035

201.2

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

(2s,3r)-n-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-chroman-4-imine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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