CID 82280504

1-(2-isocyanatoethyl)-2,4-dimethylbenzene

Structural Information

Molecular Formula
C11H13NO
SMILES
CC1=CC(=C(C=C1)CCN=C=O)C
InChI
InChI=1S/C11H13NO/c1-9-3-4-11(10(2)7-9)5-6-12-8-13/h3-4,7H,5-6H2,1-2H3
InChIKey
GBBLIOYABQZWMZ-UHFFFAOYSA-N
Compound name
1-(2-isocyanatoethyl)-2,4-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.09972 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.106996 136.2
[M+Na]+ 198.088938 144.9
[M-H]- 174.092444 141.7
[M+NH4]+ 193.133543 157.5
[M+K]+ 214.062878 142.8
[M+H-H2O]+ 158.096980 130.2
[M+HCOO]- 220.097921 163.4
[M+CH3COO]- 234.113571 186.7
[M+Na-2H]- 196.074386 142.9
[M]+ 175.09917142 138.8
[M]- 175.10026858 138.8
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

No patent data available for this compound.