CID 155118724

Schembl22430606

Structural Information

Molecular Formula

C₁₅H₁₃ClO₄

SMILES

CC(=CCC1=C(C(=O)C2=C(C=CC(=C2C1=O)O)O)Cl)C

InChI

InChI=1S/C15H13ClO4/c1-7(2)3-4-8-13(16)15(20)12-10(18)6-5-9(17)11(12)14(8)19/h3,5-6,17-18H,4H2,1-2H3

InChIKey

CRNOJRLIVCGQAY-UHFFFAOYSA-N

Compound name

2-chloro-5,8-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 292.05023 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

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]+	293.05751	159.9
[M+Na]+	315.03945	170.9
[M-H]-	291.04295	162.8
[M+NH4]+	310.08405	177.1
[M+K]+	331.01339	164.9
[M+H-H2O]+	275.04749	155.9
[M+HCOO]-	337.04843	173.8
[M+CH3COO]-	351.06408	199.5
[M+Na-2H]-	313.02490	160.9
[M]+	292.04968	163.2
[M]-	292.05078	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe