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

75
Patents

223.08446 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 144.7
[M+Na]+ 246.07368 154.0
[M-H]- 222.07718 150.4
[M+NH4]+ 241.11828 164.0
[M+K]+ 262.04762 153.5
[M+H-H2O]+ 206.08172 138.1
[M+HCOO]- 268.08266 172.5
[M+CH3COO]- 282.09831 194.1
[M+Na-2H]- 244.05913 150.7
[M]+ 223.08391 152.0
[M]- 223.08501 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