CID 5189204

Dimethyl 5-isocyanatoisophthalate

Structural Information

Molecular Formula

C₁₁H₉NO₅

SMILES

COC(=O)C1=CC(=CC(=C1)N=C=O)C(=O)OC

InChI

InChI=1S/C11H9NO5/c1-16-10(14)7-3-8(11(15)17-2)5-9(4-7)12-6-13/h3-5H,1-2H3

InChIKey

JHCYWIFFIHXGAG-UHFFFAOYSA-N

Compound name

dimethyl 5-isocyanatobenzene-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 235.04807 Da
Monoisotopic Mass: 2.4
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]+	236.05535	148.8
[M+Na]+	258.03729	159.5
[M+NH4]+	253.08189	154.3
[M+K]+	274.01123	155.4
[M-H]-	234.04079	148.9
[M+Na-2H]-	256.02274	153.4
[M]+	235.04752	149.9
[M]-	235.04862	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe