PubChemLite - Nsc690046 (C24H22Cl2O7)

Structural Information

Molecular Formula

SMILES

CC1(OC2=C(C=C(C=C2Cl)C(=CCCO)C3=CC4=C(C(=C3)Cl)OC(OC4=O)(C)C)C(=O)O1)C

InChI

InChI=1S/C24H22Cl2O7/c1-23(2)30-19-15(21(28)32-23)8-12(10-17(19)25)14(6-5-7-27)13-9-16-20(18(26)11-13)31-24(3,4)33-22(16)29/h6,8-11,27H,5,7H2,1-4H3

InChIKey

HRXHLPPEUPOTST-UHFFFAOYSA-N

Compound name

8-chloro-6-[1-(8-chloro-2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-hydroxybut-1-enyl]-2,2-dimethyl-1,3-benzodioxin-4-one

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]+	493.08153	210.3
[M+Na]+	515.06347	221.3
[M-H]-	491.06697	219.9
[M+NH4]+	510.10807	219.7
[M+K]+	531.03741	220.7
[M+H-H2O]+	475.07151	204.1
[M+HCOO]-	537.07245	211.0
[M+CH3COO]-	551.08810	238.0
[M+Na-2H]-	513.04892	212.8
[M]+	492.07370	220.5
[M]-	492.07480	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.08153

210.3

[M+Na]+

515.06347

221.3

[M-H]-

491.06697

219.9

[M+NH4]+

510.10807

219.7

[M+K]+

531.03741

220.7

[M+H-H2O]+

475.07151

204.1

[M+HCOO]-

537.07245

211.0

[M+CH3COO]-

551.08810

238.0

[M+Na-2H]-

513.04892

212.8

[M]+

492.07370

220.5

[M]-

492.07480

220.5

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

Nsc690046

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe