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

81
Patents

235.04807 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.05535 145.8
[M+Na]+ 258.03729 154.3
[M-H]- 234.04079 151.4
[M+NH4]+ 253.08189 164.1
[M+K]+ 274.01123 154.2
[M+H-H2O]+ 218.04533 139.2
[M+HCOO]- 280.04627 172.2
[M+CH3COO]- 294.06192 193.8
[M+Na-2H]- 256.02274 150.2
[M]+ 235.04752 151.3
[M]- 235.04862 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe