CID 5188691

5-(isocyanatomethyl)-1,2,3-trimethoxybenzene

Structural Information

Molecular Formula
C11H13NO4
SMILES
COC1=CC(=CC(=C1OC)OC)CN=C=O
InChI
InChI=1S/C11H13NO4/c1-14-9-4-8(6-12-7-13)5-10(15-2)11(9)16-3/h4-5H,6H2,1-3H3
InChIKey
CBXFFUMFHYJVAW-UHFFFAOYSA-N
Compound name
5-(isocyanatomethyl)-1,2,3-trimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

223.08446 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.091736 144.7
[M+Na]+ 246.073678 154.0
[M-H]- 222.077184 150.4
[M+NH4]+ 241.118283 164.0
[M+K]+ 262.047618 153.5
[M+H-H2O]+ 206.081720 138.1
[M+HCOO]- 268.082661 172.5
[M+CH3COO]- 282.098311 194.1
[M+Na-2H]- 244.059126 150.7
[M]+ 223.08391142 152.0
[M]- 223.08500858 152.0
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